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

• ChemBase编号: 442807
• 分子式: C29H27N5O3
• 平均质量: 493.55638
• 单一同位素质量: 493.21138975
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(Cc1cc2nccnc2cc1)C)c1ccccc1)CCc1ncccc1
• Canonical SMILES: CN(C(=O)CC1(CC(=O)N(C1=O)CCc1ccccn1)c1ccccc1)Cc1ccc2c(c1)nccn2
• InChI: InChI=1S/C29H27N5O3/c1-33(20-21-10-11-24-25(17-21)32-15-14-31-24)26(35)18-29(22-7-3-2-4-8-22)19-27(36)34(28(29)37)16-12-23-9-5-6-13-30-23/h2-11,13-15,17H,12,16,18-20H2,1H3
• InChIKey: CZVUHTMXISVVAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.604534
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0593398
• LogD (pH = 7.4): 2.1027517
• Log P: 2.1033366
• 摩尔折射率: 136.8685 cm^3
• 极化性: 54.515854 Å^3
• 极化表面积: 96.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.96
• LOG S: -5.53
• 极化表面积: 96.36 Å^2
• 可自由旋转的化学键: 8