2-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-phenylpyrrolidine-3-carboxamide

• ChemBase编号: 825125
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: C1(=O)N(CCC1C(=O)NCCCN1C(=O)CCC1)c1ccccc1
• Canonical SMILES: O=C(C1CCN(C1=O)c1ccccc1)NCCCN1CCCC1=O
• InChI: InChI=1S/C18H23N3O3/c22-16-8-4-11-20(16)12-5-10-19-17(23)15-9-13-21(18(15)24)14-6-2-1-3-7-14/h1-3,6-7,15H,4-5,8-13H2,(H,19,23)
• InChIKey: UFCPWTPFCYGZBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-phenylpyrrolidine-3-carboxamide
• IUPAC传统名: 2-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-phenylpyrrolidine-3-carboxamide
• 别名: 2-oxo-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-1-phenyl-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.128506
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.014060965
• LogD (pH = 7.4): -0.014061697
• Log P: -0.014060891
• 摩尔折射率: 89.9938 cm^3
• 极化性: 34.603462 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 1.29
• LOG S: -1.69
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6