(1R,5S,6S)-N-cyclopentyl-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase ID: 391621
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: [C@H]1([C@@H]2[C@H]1CN(C2)Cc1nc(no1)c1ccccc1)C(=O)NC1CCCC1
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1CN(C2)Cc1onc(n1)c1ccccc1)NC1CCCC1
• InChI: InChI=1S/C20H24N4O2/c25-20(21-14-8-4-5-9-14)18-15-10-24(11-16(15)18)12-17-22-19(23-26-17)13-6-2-1-3-7-13/h1-3,6-7,14-16,18H,4-5,8-12H2,(H,21,25)/t15-,16+,18+
• InChIKey: BTGDSYRHQMSJOU-VQFNDLOPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.268573
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5717357
• LogD (pH = 7.4): 2.1717167
• Log P: 2.476169
• Molar Refractivity: 109.4079 cm^3
• Polarizability: 38.36105 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.53
• LOG S: -3.93
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5