ethyl 1-[3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)propanoyl]piperidine-2-carboxylate

• ChemBase编号: 733874
• 分子式: C23H32N2O4S
• 平均质量: 432.57618
• 单一同位素质量: 432.20827851
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2ccc(SC)cc2)C(C(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)C1CCCCN1C(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1)SC
• InChI: InChI=1S/C23H32N2O4S/c1-3-29-22(28)19-6-4-5-15-25(19)21(27)12-14-23(13-11-20(26)24-23)16-17-7-9-18(30-2)10-8-17/h7-10,19H,3-6,11-16H2,1-2H3,(H,24,26)
• InChIKey: NXECJTVYAFQRQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)propanoyl]piperidine-2-carboxylate
• IUPAC传统名: ethyl 1-[3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)propanoyl]piperidine-2-carboxylate
• 别名: ethyl 1-(3-{2-[4-(methylthio)benzyl]-5-oxo-2-pyrrolidinyl}propanoyl)-2-piperidinecarboxylate

理论计算性质

Provided by Chembridge

• Log P: 3.41
• LOG S: -4.32
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 118.5884 cm^3
• 极化性: 46.411976 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 14.152323
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.732352
• LogD (pH = 7.4): 2.7323525
• Log P: 2.7323525