Metabolite Dabigatran M396
- Name
- Dabigatran M396
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- M69580F9QS
- CAS number
- Not Available
- Weight
- Average: 395.419
Monoisotopic: 395.159354176 - Chemical Formula
- C20H21N5O4
- InChI Key
- RDBOPNWKRCXFMD-UHFFFAOYSA-N
- InChI
- InChI=1S/C20H21N5O4/c1-13(26)22-12-18-23-15-11-14(6-7-16(15)24(18)2)20(29)25(10-8-19(27)28)17-5-3-4-9-21-17/h3-7,9,11H,8,10,12H2,1-2H3,(H,22,26)(H,27,28)
- IUPAC Name
- 3-{1-[2-(acetamidomethyl)-1-methyl-1H-1,3-benzodiazol-5-yl]-N-(pyridin-2-yl)formamido}propanoic acid
- SMILES
- CN1C(CNC(C)=O)=NC2=C1C=CC(=C2)C(=O)N(CCC(O)=O)C1=NC=CC=C1
- Reactions
- Dabigatran etexilate BIBR0951/M2
- BIBR0951/M2 Dabigatran
- Dabigatran Dabigatran M400
- Dabigatran BIBR1151/M324
- BIBR1151/M324 Dabigatran M500
- Dabigatran Dabigatran M486
- Dabigatran M486 Dabigatran M369
- Dabigatran M369 Dabigatran M325
- Dabigatran M486 Dabigatran M369
- Dabigatran Dabigatran M355
- Dabigatran M355 Dabigatran M369
- Dabigatran M369 Dabigatran M325
- Dabigatran M355 Dabigatran M354
- Dabigatran M354 Dabigatran M396
- Dabigatran M355 Dabigatran M369
- Dabigatran Dabigatran 1-O-acylglucuronide metabolite
- Dabigatran 1-O-acylglucuronide metabolite Dabigatran 2-O-acylglucuronide metabolite
- Dabigatran 1-O-acylglucuronide metabolite Dabigatran 3-O-acylglucuronide metabolite
- Dabigatran 1-O-acylglucuronide metabolite Dabigatran 4-O-acylglucuronide metabolite
- Dabigatran 1-O-acylglucuronide metabolite Dabigatran M690
- Dabigatran 1-O-acylglucuronide metabolite Dabigatran M486-2
- Dabigatran 1-O-acylglucuronide metabolite Dabigatran M636
- BIBR0951/M2 Dabigatran
- Dabigatran etexilate BIBR0951/M2
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 196.17137 predictedDeepCCS 1.0 (2019) [M+H]+ 198.86436 predictedDeepCCS 1.0 (2019) [M+Na]+ 206.02553 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.201 mg/mL ALOGPS logP 1 ALOGPS logP -0.15 Chemaxon logS -3.3 ALOGPS pKa (Strongest Acidic) 3.32 Chemaxon pKa (Strongest Basic) 4.06 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 117.42 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 104.7 m3·mol-1 Chemaxon Polarizability 41.19 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon