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

• ChemBase编号: 376293
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: S(=O)(=O)(N1[C@H]2CN(C(=O)N(C)C)C[C@@H](C1)CC2)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)S(=O)(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C)C
• InChI: InChI=1S/C18H27N3O3S/c1-13-5-6-14(2)17(9-13)25(23,24)21-11-15-7-8-16(21)12-20(10-15)18(22)19(3)4/h5-6,9,15-16H,7-8,10-12H2,1-4H3/t15-,16+/m0/s1
• InChIKey: RDFWBOHAMIPQNW-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8113778
• LogD (pH = 7.4): 1.8113781
• Log P: 1.8113781
• 摩尔折射率: 98.7045 cm^3
• 极化性: 38.45667 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: 3.05
• LOG S: -4.47
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 1