8-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 696095
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: c1(c(cc(c(c1)OC)SC)OC)CN1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: COc1cc(SC)c(cc1CN1CCC2(CC1)CNC(=O)C2)OC
• InChI: InChI=1S/C18H26N2O3S/c1-22-14-9-16(24-3)15(23-2)8-13(14)11-20-6-4-18(5-7-20)10-17(21)19-12-18/h8-9H,4-7,10-12H2,1-3H3,(H,19,21)
• InChIKey: FWNMPQVVKYZITR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[2,5-dimethoxy-4-(methylthio)benzyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 13.918597
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8113247
• LogD (pH = 7.4): 0.9141666
• Log P: 1.4438158
• 摩尔折射率: 97.9504 cm^3
• 极化性: 38.103455 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.67
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5