(1S,6R)-9-[4-(4-chlorophenyl)butanoyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 665505
• 分子式: C17H21ClN2O2
• 平均质量: 320.81384
• 单一同位素质量: 320.1291556
• SMILES: N1([C@H]2CC(=O)NC[C@@H]1CC2)C(=O)CCCc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CCCC(=O)N1[C@@H]2CNC(=O)C[C@H]1CC2
• InChI: InChI=1S/C17H21ClN2O2/c18-13-6-4-12(5-7-13)2-1-3-17(22)20-14-8-9-15(20)11-19-16(21)10-14/h4-7,14-15H,1-3,8-11H2,(H,19,21)/t14-,15+/m1/s1
• InChIKey: SCKSCHXLPXFGSS-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[4-(4-chlorophenyl)butanoyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-[4-(4-chlorophenyl)butanoyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[4-(4-chlorophenyl)butanoyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 14.364759
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2301216
• LogD (pH = 7.4): 2.2301219
• Log P: 2.2301219
• 摩尔折射率: 85.4033 cm^3
• 极化性: 33.424397 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 1.61
• LOG S: -2.92
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4