1-methyl-8-{[4-(methylsulfanyl)phenyl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 825476
• 分子式: C18H24N2O3S
• 平均质量: 348.45976
• 单一同位素质量: 348.15076364
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(CC2)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CN1CCC2(CC1)C(CC(=O)N2C)C(=O)O
• InChI: InChI=1S/C18H24N2O3S/c1-19-16(21)11-15(17(22)23)18(19)7-9-20(10-8-18)12-13-3-5-14(24-2)6-4-13/h3-6,15H,7-12H2,1-2H3,(H,22,23)
• InChIKey: REFSJFUXTDVHIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-{[4-(methylsulfanyl)phenyl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 1-methyl-8-{[4-(methylsulfanyl)phenyl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 1-methyl-8-[4-(methylthio)benzyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8842895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.402356
• LogD (pH = 7.4): -1.4384966
• Log P: -1.3977801
• 摩尔折射率: 95.9527 cm^3
• 极化性: 37.26184 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.29
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4