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

• ChemBase编号: 569225
• 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)Nc1c(SC)cccc1)CC2
• Canonical SMILES: CSc1ccccc1NC(=O)N1CCC2(CC1)C(CC(=O)N2C)C(=O)O
• InChI: InChI=1S/C18H23N3O4S/c1-20-15(22)11-12(16(23)24)18(20)7-9-21(10-8-18)17(25)19-13-5-3-4-6-14(13)26-2/h3-6,12H,7-11H2,1-2H3,(H,19,25)(H,23,24)
• InChIKey: FPLXFYKTGNWCNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.950562
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8208996
• LogD (pH = 7.4): -2.4506376
• Log P: 0.736104
• 摩尔折射率: 100.7431 cm^3
• 极化性: 38.13015 Å^3
• 极化表面积: 89.95 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: 2
• Log P: 0.74
• LOG S: -2.58
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 3