N-cyclohexyl-3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)-N-(prop-2-yn-1-yl)propanamide

• ChemBase编号: 316033
• 分子式: C24H32N2O2S
• 平均质量: 412.58808
• 单一同位素质量: 412.21844927
• SMILES: N1C(Cc2ccc(SC)cc2)(CCC(=O)N(C2CCCCC2)CC#C)CCC1=O
• Canonical SMILES: C#CCN(C(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1)SC)C1CCCCC1
• InChI: InChI=1S/C24H32N2O2S/c1-3-17-26(20-7-5-4-6-8-20)23(28)14-16-24(15-13-22(27)25-24)18-19-9-11-21(29-2)12-10-19/h1,9-12,20H,4-8,13-18H2,2H3,(H,25,27)
• InChIKey: KIMOMZFKEDAJRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)-N-(prop-2-yn-1-yl)propanamide
• IUPAC传统名: N-cyclohexyl-3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)-N-(prop-2-yn-1-yl)propanamide
• 别名: N-cyclohexyl-3-{2-[4-(methylthio)benzyl]-5-oxo-2-pyrrolidinyl}-N-2-propyn-1-ylpropanamide

理论计算性质

JChem

• Acid pKa: 14.38875
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7166977
• LogD (pH = 7.4): 3.7166982
• Log P: 3.7166984
• 摩尔折射率: 119.6932 cm^3
• 极化性: 46.379963 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.19
• LOG S: -3.54
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 8