(1R,5S,6R)-3-[(1S,4S)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-N-(pyridin-3-ylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase编号: 842983
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)NCc1cnccc1)CN(C2)CC1[C@@H]2C=C[C@H](C1)C2
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1CN(C2)CC1C[C@@H]2C[C@H]1C=C2)NCc1cccnc1
• InChI: InChI=1S/C20H25N3O/c24-20(22-9-14-2-1-5-21-8-14)19-17-11-23(12-18(17)19)10-16-7-13-3-4-15(16)6-13/h1-5,8,13,15-19H,6-7,9-12H2,(H,22,24)/t13-,15+,16?,17-,18+,19+/m0/s1
• InChIKey: HXRNNPUGGPGAIV-DQTJZWBUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6R)-3-[(1S,4S)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-N-(pyridin-3-ylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
• IUPAC传统名: (1R,5S,6R)-3-[(1S,4S)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-N-(pyridin-3-ylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
• 别名: (1R*,5S*,6S*)-3-[(1S*,4S*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-N-(pyridin-3-ylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.40361
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5716605
• LogD (pH = 7.4): -1.8399955
• Log P: 0.9820019
• 摩尔折射率: 95.0392 cm^3
• 极化性: 36.630272 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 1.19
• LOG S: -1.27
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5