7-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase编号: 525941
• 分子式: C17H22N2O4S
• 平均质量: 350.43258
• 单一同位素质量: 350.13002819
• SMILES: C12(C(=O)NC(=O)C1)CN(Cc1c(cc(c(c1)OC)SC)OC)CC2
• Canonical SMILES: COc1cc(SC)c(cc1CN1CCC2(C1)CC(=O)NC2=O)OC
• InChI: InChI=1S/C17H22N2O4S/c1-22-12-7-14(24-3)13(23-2)6-11(12)9-19-5-4-17(10-19)8-15(20)18-16(17)21/h6-7H,4-5,8-10H2,1-3H3,(H,18,20,21)
• InChIKey: XLMUCOUUBOQCTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC传统名: 7-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-2,7-diazaspiro[4.4]nonane-1,3-dione
• 别名: 7-[2,5-dimethoxy-4-(methylthio)benzyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

理论计算性质

JChem

• Acid pKa: 10.124198
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5935639
• LogD (pH = 7.4): 0.17779046
• Log P: 0.9861832
• 摩尔折射率: 93.4247 cm^3
• 极化性: 36.35995 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.39
• LOG S: -3.11
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5