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

• ChemBase编号: 527719
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)Nc1ccc(SC)cc1)CC2
• Canonical SMILES: CSc1ccc(cc1)NC(=O)N1CCC2(CC1)C(CC(=O)N2C)C(=O)O
• InChI: InChI=1S/C18H23N3O4S/c1-20-15(22)11-14(16(23)24)18(20)7-9-21(10-8-18)17(25)19-12-3-5-13(26-2)6-4-12/h3-6,14H,7-11H2,1-2H3,(H,19,25)(H,23,24)
• InChIKey: RVIJCWWNCSPSSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 3.9955013
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.77770025
• LogD (pH = 7.4): -2.4255426
• Log P: 0.736104
• 摩尔折射率: 100.7431 cm^3
• 极化性: 38.12549 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.86
• LOG S: -2.69
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 3