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

• ChemBase编号: 737513
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3cc(c(cc3)C)C)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C)c1ccc(c(c1)C)C
• InChI: InChI=1S/C18H27N3O3S/c1-13-5-7-16(9-14(13)2)18(22)21-11-15-6-8-17(21)12-20(10-15)25(23,24)19(3)4/h5,7,9,15,17H,6,8,10-12H2,1-4H3/t15-,17+/m0/s1
• InChIKey: SPBANDRHGKRCKN-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(3,4-dimethylbenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-(3,4-dimethylbenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-(3,4-dimethylbenzoyl)-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): 1.428516
• LogD (pH = 7.4): 1.4285176
• Log P: 1.4285176
• 摩尔折射率: 99.324 cm^3
• 极化性: 38.660873 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: 0.29
• LOG S: -3.42
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 1