(1R,5S,6R)-3-cyclopentyl-N-[2-(7-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase ID: 712499
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)NCCc1nc3c([nH]1)c(ccc3)C)CN(C2)C1CCCC1
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1CN(C2)C1CCCC1)NCCc1nc2c([nH]1)c(C)ccc2
• InChI: InChI=1S/C21H28N4O/c1-13-5-4-8-17-20(13)24-18(23-17)9-10-22-21(26)19-15-11-25(12-16(15)19)14-6-2-3-7-14/h4-5,8,14-16,19H,2-3,6-7,9-12H2,1H3,(H,22,26)(H,23,24)/t15-,16+,19+
• InChIKey: ZKTFTQOGEQLXGS-MNZLEMJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6R)-3-cyclopentyl-N-[2-(7-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
• IUPAC Traditional name: (1R,5S,6R)-3-cyclopentyl-N-[2-(4-methyl-3H-1,3-benzodiazol-2-yl)ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
• Synonyms: (1R*,5S*,6r)-3-cyclopentyl-N-[2-(7-methyl-1H-benzimidazol-2-yl)ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.209593
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7844878
• LogD (pH = 7.4): -0.9644775
• Log P: 2.0295753
• Molar Refractivity: 102.0318 cm^3
• Polarizability: 40.910366 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.38
• LOG S: -3.8
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5