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

• ChemBase编号: 677129
• 分子式: C22H30N2O4S
• 平均质量: 418.5496
• 单一同位素质量: 418.19262845
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2ccc(SC)cc2)CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)C(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1)SC
• InChI: InChI=1S/C22H30N2O4S/c1-28-21(27)17-9-13-24(14-10-17)20(26)8-12-22(11-7-19(25)23-22)15-16-3-5-18(29-2)6-4-16/h3-6,17H,7-15H2,1-2H3,(H,23,25)
• InChIKey: JVRPOPGTDWCGFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.146529
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9083489
• LogD (pH = 7.4): 1.9083494
• Log P: 1.9083494
• 摩尔折射率: 114.2498 cm^3
• 极化性: 44.57408 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 1.26
• LOG S: -4.07
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6