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

• ChemBase编号: 339146
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: N1(C(=O)CC(C(=O)N(Cc2nc3c(nc2)cccc3)C)C1)C1CC1
• Canonical SMILES: O=C(N(Cc1cnc2c(n1)cccc2)C)C1CC(=O)N(C1)C1CC1
• InChI: InChI=1S/C18H20N4O2/c1-21(11-13-9-19-15-4-2-3-5-16(15)20-13)18(24)12-8-17(23)22(10-12)14-6-7-14/h2-5,9,12,14H,6-8,10-11H2,1H3
• InChIKey: UYPURIPQWFJRES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2604417
• LogD (pH = 7.4): 0.26047
• Log P: 0.26047036
• 摩尔折射率: 87.5501 cm^3
• 极化性: 35.42511 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: -0.3
• LOG S: -2.62
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4