(1R,5R)-6-(2-cyanobenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 502438
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3c(C#N)cccc3)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: N#Cc1ccccc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C17H22N4O3S/c1-19(2)25(23,24)20-10-13-7-8-15(12-20)21(11-13)17(22)16-6-4-3-5-14(16)9-18/h3-6,13,15H,7-8,10-12H2,1-2H3/t13-,15+/m0/s1
• InChIKey: BHISLALFDKMSDH-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.2577696
• LogD (pH = 7.4): 0.25777102
• Log P: 0.25777104
• 摩尔折射率: 94.9632 cm^3
• 极化性: 36.99052 Å^3
• 极化表面积: 84.72 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: 4
• 质子供体: 0
• Log P: -1.42
• LOG S: -2.21
• 极化表面积: 84.72 Å^2
• 可自由旋转的化学键: 1