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

• ChemBase编号: 548525
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: N1(C(=O)CC(C(=O)N(Cc2nc3c(nc2)cccc3)C)C1)C1CCCC1
• Canonical SMILES: O=C(N(Cc1cnc2c(n1)cccc2)C)C1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C20H24N4O2/c1-23(13-15-11-21-17-8-4-5-9-18(17)22-15)20(26)14-10-19(25)24(12-14)16-6-2-3-7-16/h4-5,8-9,11,14,16H,2-3,6-7,10,12-13H2,1H3
• InChIKey: LSTLSNQWIQAIGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-methyl-5-oxo-N-(quinoxalin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-methyl-5-oxo-N-(quinoxalin-2-ylmethyl)pyrrolidine-3-carboxamide
• 别名: 1-cyclopentyl-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): 1.1495789
• LogD (pH = 7.4): 1.1496073
• Log P: 1.1496077
• 摩尔折射率: 96.7521 cm^3
• 极化性: 39.10878 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: 0.83
• LOG S: -2.48
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4