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

• ChemBase编号: 712871
• 分子式: C18H22N2O4S
• 平均质量: 362.44328
• 单一同位素质量: 362.13002819
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)c1ccc(SC)cc1)CC2
• Canonical SMILES: CSc1ccc(cc1)C(=O)N1CCC2(CC1)C(CC(=O)N2C)C(=O)O
• InChI: InChI=1S/C18H22N2O4S/c1-19-15(21)11-14(17(23)24)18(19)7-9-20(10-8-18)16(22)12-3-5-13(25-2)6-4-12/h3-6,14H,7-11H2,1-2H3,(H,23,24)
• InChIKey: WESXTWLIDXJQJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9452972
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8794959
• LogD (pH = 7.4): -2.507026
• Log P: 0.6825795
• 摩尔折射率: 96.2818 cm^3
• 极化性: 36.775414 Å^3
• 极化表面积: 77.92 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: 4
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.57
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3