(1R,5S,6R)-3-cyclopentyl-N-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase ID: 570976
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)NCc1nc3c([nH]1)cc(cc3)OC)CN(C2)C1CCCC1
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CNC(=O)[C@@H]1[C@@H]2[C@H]1CN(C2)C1CCCC1
• InChI: InChI=1S/C20H26N4O2/c1-26-13-6-7-16-17(8-13)23-18(22-16)9-21-20(25)19-14-10-24(11-15(14)19)12-4-2-3-5-12/h6-8,12,14-15,19H,2-5,9-11H2,1H3,(H,21,25)(H,22,23)/t14-,15+,19+
• InChIKey: YHCXKEFSFMVLSV-QWHZDKJVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6R)-3-cyclopentyl-N-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
• IUPAC Traditional name: (1R,5S,6R)-3-cyclopentyl-N-[(5-methoxy-3H-1,3-benzodiazol-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
• Synonyms: (1R*,5S*,6r)-3-cyclopentyl-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.527972
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3737328
• LogD (pH = 7.4): -1.8618019
• Log P: 0.96533084
• Molar Refractivity: 98.7544 cm^3
• Polarizability: 39.805553 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.13
• LOG S: -3.6
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 5