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

• ChemBase编号: 717700
• 分子式: C22H31N3O4S
• 平均质量: 433.56424
• 单一同位素质量: 433.20352749
• SMILES: N1(C(=O)OCC)CCN(C(=O)CCC2(NC(=O)CC2)Cc2ccc(SC)cc2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1)SC
• InChI: InChI=1S/C22H31N3O4S/c1-3-29-21(28)25-14-12-24(13-15-25)20(27)9-11-22(10-8-19(26)23-22)16-17-4-6-18(30-2)7-5-17/h4-7H,3,8-16H2,1-2H3,(H,23,26)
• InChIKey: UBXBSEFPBYWZRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.112622
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7394574
• LogD (pH = 7.4): 1.7394576
• Log P: 1.7394577
• 摩尔折射率: 117.7923 cm^3
• 极化性: 45.720406 Å^3
• 极化表面积: 78.95 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: 2.87
• LOG S: -3.63
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5