(2S)-1-acetyl-N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase ID: 315289
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: n1(c2c(CNC(=O)[C@H]3N(C(=O)C)CCC3)cccn2)cnc2c1cccc2
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)C)NCc1cccnc1n1cnc2c1cccc2
• InChI: InChI=1S/C20H21N5O2/c1-14(26)24-11-5-9-18(24)20(27)22-12-15-6-4-10-21-19(15)25-13-23-16-7-2-3-8-17(16)25/h2-4,6-8,10,13,18H,5,9,11-12H2,1H3,(H,22,27)/t18-/m0/s1
• InChIKey: AVOWKANRXTXBPO-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-acetyl-N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-acetyl-N-{[2-(1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}pyrrolidine-2-carboxamide
• Synonyms: 1-acetyl-N-{[2-(1H-benzimidazol-1-yl)-3-pyridinyl]methyl}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1207905
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0540239
• LogD (pH = 7.4): 1.196457
• Log P: 1.1986853
• Molar Refractivity: 111.0224 cm^3
• Polarizability: 39.764484 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.88
• LOG S: -3.38
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4