2-[2,5-dioxo-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-(quinoxalin-6-ylmethyl)acetamide

• ChemBase编号: 378429
• 分子式: C28H25N5O3
• 平均质量: 479.5298
• 单一同位素质量: 479.19573969
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(Cc1cc2nccnc2cc1)C)c1ccccc1)Cc1ccncc1
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)nccn2)C)CC1(CC(=O)N(C1=O)Cc1ccncc1)c1ccccc1
• InChI: InChI=1S/C28H25N5O3/c1-32(18-21-7-8-23-24(15-21)31-14-13-30-23)25(34)16-28(22-5-3-2-4-6-22)17-26(35)33(27(28)36)19-20-9-11-29-12-10-20/h2-15H,16-19H2,1H3
• InChIKey: ABQHTKZUWQOWNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2,5-dioxo-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-(quinoxalin-6-ylmethyl)acetamide
• IUPAC传统名: 2-[2,5-dioxo-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-(quinoxalin-6-ylmethyl)acetamide
• 别名: 2-[2,5-dioxo-3-phenyl-1-(4-pyridinylmethyl)-3-pyrrolidinyl]-N-methyl-N-(6-quinoxalinylmethyl)acetamide

理论计算性质

JChem

• Log P: 1.7848518
• 摩尔折射率: 132.6913 cm^3
• 极化性: 52.670254 Å^3
• 极化表面积: 96.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 18.566656
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6753367
• LogD (pH = 7.4): 1.783234

Provided by Chembridge

• Log P: 1.77
• LOG S: -4.57
• 极化表面积: 96.36 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 0