N-[2-(cyclohex-1-en-1-yl)ethyl]-3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)propanamide

• ChemBase编号: 431533
• 分子式: C23H32N2O2S
• 平均质量: 400.57738
• 单一同位素质量: 400.21844927
• SMILES: N1C(Cc2ccc(SC)cc2)(CCC(=O)NCCC2=CCCCC2)CCC1=O
• Canonical SMILES: CSc1ccc(cc1)CC1(CCC(=O)NCCC2=CCCCC2)CCC(=O)N1
• InChI: InChI=1S/C23H32N2O2S/c1-28-20-9-7-19(8-10-20)17-23(15-12-22(27)25-23)14-11-21(26)24-16-13-18-5-3-2-4-6-18/h5,7-10H,2-4,6,11-17H2,1H3,(H,24,26)(H,25,27)
• InChIKey: AWJWPLAWZKFWLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)propanamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)propanamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-3-{2-[4-(methylthio)benzyl]-5-oxo-2-pyrrolidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.266286
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.5409873
• LogD (pH = 7.4): 3.5409873
• Log P: 3.5409873
• 摩尔折射率: 117.4751 cm^3
• 极化性: 45.39603 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.9
• LOG S: -4.17
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 8