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

• ChemBase编号: 745637
• 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)CCSc1ccccc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)CCSc1ccccc1)C
• InChI: InChI=1S/C18H24N2O3S/c1-19-16(21)13-15(17(22)23)18(19)7-9-20(10-8-18)11-12-24-14-5-3-2-4-6-14/h2-6,15H,7-13H2,1H3,(H,22,23)
• InChIKey: HSGVGACHBUPYKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8942745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5913808
• LogD (pH = 7.4): -1.6019135
• Log P: -1.585915
• 摩尔折射率: 95.6323 cm^3
• 极化性: 37.26729 Å^3
• 极化表面积: 60.85 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: 2.38
• LOG S: -3.77
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5