(1S,6R)-N-[(2,4-dichlorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

• ChemBase编号: 334296
• 分子式: C15H19Cl2N3O
• 平均质量: 328.23686
• 单一同位素质量: 327.0905176
• SMILES: N1(C(=O)NCc2c(cc(cc2)Cl)Cl)C[C@H]2N[C@@H](CC1)CC2
• Canonical SMILES: Clc1ccc(c(c1)Cl)CNC(=O)N1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C15H19Cl2N3O/c16-11-2-1-10(14(17)7-11)8-18-15(21)20-6-5-12-3-4-13(9-20)19-12/h1-2,7,12-13,19H,3-6,8-9H2,(H,18,21)/t12-,13+/m1/s1
• InChIKey: DDUUPKGBEIJBQN-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-N-[(2,4-dichlorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
• IUPAC传统名: (1S,6R)-N-[(2,4-dichlorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
• 别名: (1S*,6R*)-N-(2,4-dichlorobenzyl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.694672
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.94718075
• LogD (pH = 7.4): -0.64058125
• Log P: 2.2891197
• 摩尔折射率: 84.5571 cm^3
• 极化性: 33.087 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.0
• LOG S: -4.16
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 2