7-(2-methoxy-5-methylbenzenesulfonyl)-2-methyl-2,7-diazaspiro[4.5]decane

• ChemBase编号: 714736
• 分子式: C17H26N2O3S
• 平均质量: 338.46494
• 单一同位素质量: 338.1664137
• SMILES: S(=O)(=O)(c1c(ccc(c1)C)OC)N1CC2(CN(CC2)C)CCC1
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N1CCCC2(C1)CCN(C2)C)C
• InChI: InChI=1S/C17H26N2O3S/c1-14-5-6-15(22-3)16(11-14)23(20,21)19-9-4-7-17(13-19)8-10-18(2)12-17/h5-6,11H,4,7-10,12-13H2,1-3H3
• InChIKey: ZBXIOXGVEVVMQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methoxy-5-methylbenzenesulfonyl)-2-methyl-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-(2-methoxy-5-methylbenzenesulfonyl)-2-methyl-2,7-diazaspiro[4.5]decane
• 别名: 7-[(2-methoxy-5-methylphenyl)sulfonyl]-2-methyl-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7441937
• LogD (pH = 7.4): 1.0294528
• Log P: 1.9301611
• 摩尔折射率: 92.2953 cm^3
• 极化性: 36.532475 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: 2.56
• LOG S: -2.85
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2