(1R,5R)-6-(5-chloro-2-hydroxybenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 686648
• 分子式: C17H22ClN3O3
• 平均质量: 351.82788
• 单一同位素质量: 351.13496926
• SMILES: N1(C(=O)c2c(ccc(c2)Cl)O)[C@H]2CN(C(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C)O
• InChI: InChI=1S/C17H22ClN3O3/c1-19(2)17(24)20-8-11-3-5-13(10-20)21(9-11)16(23)14-7-12(18)4-6-15(14)22/h4,6-7,11,13,22H,3,5,8-10H2,1-2H3/t11-,13+/m0/s1
• InChIKey: SIWDDZNOUCVWAB-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(5-chloro-2-hydroxybenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-(5-chloro-2-hydroxybenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-(5-chloro-2-hydroxybenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 7.6434174
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9765366
• LogD (pH = 7.4): 1.7853119
• Log P: 1.9796243
• 摩尔折射率: 92.3283 cm^3
• 极化性: 35.005524 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.02
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 1