(1R,5S,6S)-N,N-bis(pyridin-3-ylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase编号: 403396
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)C(=O)N(Cc1cnccc1)Cc1cnccc1
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1CNC2)N(Cc1cccnc1)Cc1cccnc1
• InChI: InChI=1S/C18H20N4O/c23-18(17-15-9-21-10-16(15)17)22(11-13-3-1-5-19-7-13)12-14-4-2-6-20-8-14/h1-8,15-17,21H,9-12H2/t15-,16+,17+
• InChIKey: YDCVATBXRNTWCY-FVQHAEBGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4725974
• LogD (pH = 7.4): -3.1621442
• Log P: -0.08867451
• 摩尔折射率: 87.5413 cm^3
• 极化性: 34.12743 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: -0.73
• LOG S: -0.84
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5