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

• ChemBase编号: 632248
• 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)CCc3ccccc3)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)CCc1ccccc1
• InChI: InChI=1S/C18H27N3O3S/c1-19(2)25(23,24)20-12-16-8-10-17(14-20)21(13-16)18(22)11-9-15-6-4-3-5-7-15/h3-7,16-17H,8-14H2,1-2H3/t16-,17+/m0/s1
• InChIKey: IEJUXLSQRLCCDD-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-(3-phenylpropanoyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-(3-phenylpropanoyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-(3-phenylpropanoyl)-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): 0.82640725
• LogD (pH = 7.4): 0.82640886
• Log P: 0.8264089
• 摩尔折射率: 97.894 cm^3
• 极化性: 39.02581 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.89
• LOG S: -2.62
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3