(1S,5R)-6-(4-methoxy-3,5-dimethylbenzenesulfonyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 404976
• 分子式: C17H26N2O3S
• 平均质量: 338.46494
• 单一同位素质量: 338.1664137
• SMILES: S(=O)(=O)(N1[C@H]2CN(C[C@@H](C1)CC2)C)c1cc(c(c(c1)C)OC)C
• Canonical SMILES: COc1c(C)cc(cc1C)S(=O)(=O)N1C[C@H]2CC[C@@H]1CN(C2)C
• InChI: InChI=1S/C17H26N2O3S/c1-12-7-16(8-13(2)17(12)22-4)23(20,21)19-10-14-5-6-15(19)11-18(3)9-14/h7-8,14-15H,5-6,9-11H2,1-4H3/t14-,15+/m0/s1
• InChIKey: DGIHDNZHRDXZBB-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(4-methoxy-3,5-dimethylbenzenesulfonyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(4-methoxy-3,5-dimethylbenzenesulfonyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(4-methoxy-3,5-dimethylphenyl)sulfonyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.04543431
• LogD (pH = 7.4): 1.7739797
• Log P: 2.313006
• 摩尔折射率: 92.4264 cm^3
• 极化性: 36.455795 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.7
• LOG S: -3.82
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2