(1R,5R)-3-(5-methoxy-2,4-dimethylbenzenesulfonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 441008
• 分子式: C17H26N2O3S
• 平均质量: 338.46494
• 单一同位素质量: 338.1664137
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)C)c1cc(c(cc1C)C)OC
• Canonical SMILES: COc1cc(c(cc1C)C)S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C
• InChI: InChI=1S/C17H26N2O3S/c1-12-7-13(2)17(8-16(12)22-4)23(20,21)19-10-14-5-6-15(11-19)18(3)9-14/h7-8,14-15H,5-6,9-11H2,1-4H3/t14-,15-/m1/s1
• InChIKey: USXILYPSJREOBH-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(5-methoxy-2,4-dimethylbenzenesulfonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(5-methoxy-2,4-dimethylbenzenesulfonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-[(5-methoxy-2,4-dimethylphenyl)sulfonyl]-6-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): 0.29522815
• LogD (pH = 7.4): 1.9434094
• Log P: 2.313006
• 摩尔折射率: 92.4264 cm^3
• 极化性: 36.456383 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: 3.53
• LOG S: -3.67
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2