2-(3,4-dimethoxybenzenesulfonyl)-8-methyl-2,8-diazaspiro[4.5]decane

• ChemBase编号: 771758
• 分子式: C17H26N2O4S
• 平均质量: 354.46434
• 单一同位素质量: 354.16132832
• SMILES: S(=O)(=O)(N1CC2(CC1)CCN(CC2)C)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)S(=O)(=O)N1CCC2(C1)CCN(CC2)C
• InChI: InChI=1S/C17H26N2O4S/c1-18-9-6-17(7-10-18)8-11-19(13-17)24(20,21)14-4-5-15(22-2)16(12-14)23-3/h4-5,12H,6-11,13H2,1-3H3
• InChIKey: OWWVDJVMAWWXFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethoxybenzenesulfonyl)-8-methyl-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 2-(3,4-dimethoxybenzenesulfonyl)-8-methyl-2,8-diazaspiro[4.5]decane
• 别名: 2-[(3,4-dimethoxyphenyl)sulfonyl]-8-methyl-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8033761
• LogD (pH = 7.4): -0.059172712
• Log P: 1.103161
• 摩尔折射率: 93.8713 cm^3
• 极化性: 37.302025 Å^3
• 极化表面积: 59.08 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: 5
• 质子供体: 0
• Log P: 1.69
• LOG S: -2.22
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3