(1R,5S,6R)-N-[(4-phenylphenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase编号: 515050
• 分子式: C19H20N2O
• 平均质量: 292.3749
• 单一同位素质量: 292.15756327
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)NCc1ccc(c3ccccc3)cc1)CNC2
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1CNC2)NCc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C19H20N2O/c22-19(18-16-11-20-12-17(16)18)21-10-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-9,16-18,20H,10-12H2,(H,21,22)/t16-,17+,18+
• InChIKey: SRLFBRUSNFOIFY-PIIMJCKOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6R)-N-[(4-phenylphenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
• IUPAC传统名: (1R,5S,6R)-N-[(4-phenylphenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
• 别名: (1R*,5S*,6r)-N-(biphenyl-4-ylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.862509
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.1936522
• LogD (pH = 7.4): -1.0257077
• Log P: 2.0457466
• 摩尔折射率: 87.482 cm^3
• 极化性: 35.5111 Å^3
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.99
• LOG S: -3.03
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 4