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

• ChemBase编号: 391621
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: (1R,5S,6S)-N-cyclopentyl-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
• IUPAC传统名: (1R,5S,6S)-N-cyclopentyl-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
• 别名: (1R*,5S*,6r)-N-cyclopentyl-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.268573
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5717357
• LogD (pH = 7.4): 2.1717167
• Log P: 2.476169
• 摩尔折射率: 109.4079 cm^3
• 极化性: 38.36105 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.93
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5