N-methyl-2-oxo-1-phenyl-N-(quinolin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 413911
• 分子式: C22H21N3O2
• 平均质量: 359.42104
• 单一同位素质量: 359.16337693
• SMILES: C1(=O)C(C(=O)N(Cc2nc3c(cc2)cccc3)C)CCN1c1ccccc1
• Canonical SMILES: CN(C(=O)C1CCN(C1=O)c1ccccc1)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C22H21N3O2/c1-24(15-17-12-11-16-7-5-6-10-20(16)23-17)21(26)19-13-14-25(22(19)27)18-8-3-2-4-9-18/h2-12,19H,13-15H2,1H3
• InChIKey: DHJJKVKMYIXIIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-oxo-1-phenyl-N-(quinolin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-methyl-2-oxo-1-phenyl-N-(quinolin-2-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-methyl-2-oxo-1-phenyl-N-(2-quinolinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.060181
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.636138
• LogD (pH = 7.4): 2.6406543
• Log P: 2.6407132
• 摩尔折射率: 102.8512 cm^3
• 极化性: 41.118725 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.04
• LOG S: -3.52
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4