(1S,5R)-N-(2-chlorophenyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 633577
• 分子式: C20H23ClN4O
• 平均质量: 370.87582
• 单一同位素质量: 370.15603906
• SMILES: N1(C(=O)Nc2c(Cl)cccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)Nc1ccccc1Cl
• InChI: InChI=1S/C20H23ClN4O/c21-18-6-1-2-7-19(18)23-20(26)25-12-15-8-9-17(25)14-24(11-15)13-16-5-3-4-10-22-16/h1-7,10,15,17H,8-9,11-14H2,(H,23,26)/t15-,17+/m0/s1
• InChIKey: LYERFZDJWPKLFG-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-(2-chlorophenyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC传统名: (1S,5R)-N-(2-chlorophenyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• 别名: (1S*,5R*)-N-(2-chlorophenyl)-3-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 12.045517
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3413439
• LogD (pH = 7.4): 2.7619872
• Log P: 2.9342859
• 摩尔折射率: 104.0009 cm^3
• 极化性: 39.874207 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.1
• LOG S: -2.4
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3