1-{2-[2,5-dioxo-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]acetyl}piperidine-3-carboxamide

• ChemBase编号: 355188
• 分子式: C23H25N3O4S
• 平均质量: 439.5273
• 单一同位素质量: 439.1565773
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CC(C(=O)N)CCC1)c1ccccc1)Cc1sccc1
• Canonical SMILES: NC(=O)C1CCCN(C1)C(=O)CC1(CC(=O)N(C1=O)Cc1cccs1)c1ccccc1
• InChI: InChI=1S/C23H25N3O4S/c24-21(29)16-6-4-10-25(14-16)19(27)12-23(17-7-2-1-3-8-17)13-20(28)26(22(23)30)15-18-9-5-11-31-18/h1-3,5,7-9,11,16H,4,6,10,12-15H2,(H2,24,29)
• InChIKey: IQUXBSHZDWTEBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2,5-dioxo-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]acetyl}piperidine-3-carboxamide
• IUPAC传统名: 1-{2-[2,5-dioxo-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]acetyl}piperidine-3-carboxamide
• 别名: 1-{[2,5-dioxo-3-phenyl-1-(2-thienylmethyl)-3-pyrrolidinyl]acetyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.834147
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2871753
• LogD (pH = 7.4): 1.2871754
• Log P: 1.2871754
• 摩尔折射率: 115.7832 cm^3
• 极化性: 44.802574 Å^3
• 极化表面积: 100.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.92
• 极化表面积: 100.78 Å^2
• 可自由旋转的化学键: 6