(1S,5R)-3-acetyl-N-[(2,4-dichlorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 704361
• 分子式: C17H21Cl2N3O2
• 平均质量: 370.27354
• 单一同位素质量: 369.10108229
• SMILES: N1(C(=O)NCc2c(cc(cc2)Cl)Cl)[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: Clc1ccc(c(c1)Cl)CNC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C
• InChI: InChI=1S/C17H21Cl2N3O2/c1-11(23)21-8-12-2-5-15(10-21)22(9-12)17(24)20-7-13-3-4-14(18)6-16(13)19/h3-4,6,12,15H,2,5,7-10H2,1H3,(H,20,24)/t12-,15+/m0/s1
• InChIKey: JAEDSNHULGJOJD-SWLSCSKDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-acetyl-N-[(2,4-dichlorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC传统名: (1S,5R)-3-acetyl-N-[(2,4-dichlorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• 别名: (1S*,5R*)-3-acetyl-N-(2,4-dichlorobenzyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.707294
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8838565
• LogD (pH = 7.4): 1.8838567
• Log P: 1.8838569
• 摩尔折射率: 94.1976 cm^3
• 极化性: 36.49289 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 2.56
• LOG S: -4.09
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2