8-(2-methoxy-4-methylbenzenesulfonyl)-2-methyl-2,8-diazaspiro[4.5]decane

• ChemBase编号: 477144
• 分子式: C17H26N2O3S
• 平均质量: 338.46494
• 单一同位素质量: 338.1664137
• SMILES: S(=O)(=O)(c1c(cc(cc1)C)OC)N1CCC2(CN(CC2)C)CC1
• Canonical SMILES: COc1cc(C)ccc1S(=O)(=O)N1CCC2(CC1)CCN(C2)C
• InChI: InChI=1S/C17H26N2O3S/c1-14-4-5-16(15(12-14)22-3)23(20,21)19-10-7-17(8-11-19)6-9-18(2)13-17/h4-5,12H,6-11,13H2,1-3H3
• InChIKey: CNENXWGZBRPIGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-methoxy-4-methylbenzenesulfonyl)-2-methyl-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 8-(2-methoxy-4-methylbenzenesulfonyl)-2-methyl-2,8-diazaspiro[4.5]decane
• 别名: 8-[(2-methoxy-4-methylphenyl)sulfonyl]-2-methyl-2,8-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): -1.304745
• LogD (pH = 7.4): 0.3751057
• Log P: 1.7742537
• 摩尔折射率: 92.4493 cm^3
• 极化性: 36.533123 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: 2.01
• LOG S: -2.37
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2