(1R,5R)-6-(4-chlorobenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 608257
• 分子式: C16H22ClN3O3S
• 平均质量: 371.88218
• 单一同位素质量: 371.10704026
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3ccc(cc3)Cl)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: Clc1ccc(cc1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C16H22ClN3O3S/c1-18(2)24(22,23)19-9-12-3-8-15(11-19)20(10-12)16(21)13-4-6-14(17)7-5-13/h4-7,12,15H,3,8-11H2,1-2H3/t12-,15+/m0/s1
• InChIKey: HPCPEEDUJZQQNK-SWLSCSKDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(4-chlorobenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-(4-chlorobenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-(4-chlorobenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.005718
• LogD (pH = 7.4): 1.0057195
• Log P: 1.0057195
• 摩尔折射率: 94.0464 cm^3
• 极化性: 37.053898 Å^3
• 极化表面积: 60.93 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: 0
• Log P: 0.14
• LOG S: -3.34
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 1