N-methyl-5-oxo-1-(pyridin-3-ylmethyl)-N-(quinoxalin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 699651
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: C1(C(=O)N(Cc2nc3c(nc2)cccc3)C)CN(C(=O)C1)Cc1cnccc1
• Canonical SMILES: CN(C(=O)C1CN(C(=O)C1)Cc1cccnc1)Cc1cnc2c(n1)cccc2
• InChI: InChI=1S/C21H21N5O2/c1-25(14-17-11-23-18-6-2-3-7-19(18)24-17)21(28)16-9-20(27)26(13-16)12-15-5-4-8-22-10-15/h2-8,10-11,16H,9,12-14H2,1H3
• InChIKey: ZPVVGHGVZKZSLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-oxo-1-(pyridin-3-ylmethyl)-N-(quinoxalin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-methyl-5-oxo-1-(pyridin-3-ylmethyl)-N-(quinoxalin-2-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-methyl-5-oxo-1-(3-pyridinylmethyl)-N-(2-quinoxalinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.22940359
• LogD (pH = 7.4): 0.3006965
• Log P: 0.30170652
• 摩尔折射率: 102.7946 cm^3
• 极化性: 41.163708 Å^3
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.46
• LOG S: -1.55
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 5