2-{2,5-dioxo-3-phenyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidin-3-yl}-N-methyl-N-[2-(4-methylphenoxy)ethyl]acetamide

• ChemBase编号: 743925
• 分子式: C29H31N3O4
• 平均质量: 485.57414
• 单一同位素质量: 485.23145649
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(CCOc1ccc(cc1)C)C)c1ccccc1)CCc1ncccc1
• Canonical SMILES: Cc1ccc(cc1)OCCN(C(=O)CC1(CC(=O)N(C1=O)CCc1ccccn1)c1ccccc1)C
• InChI: InChI=1S/C29H31N3O4/c1-22-11-13-25(14-12-22)36-19-18-31(2)26(33)20-29(23-8-4-3-5-9-23)21-27(34)32(28(29)35)17-15-24-10-6-7-16-30-24/h3-14,16H,15,17-21H2,1-2H3
• InChIKey: JIFCPDFVCQCOPM-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-[2-(4-methylphenoxy)ethyl]acetamide
• IUPAC传统名: 2-{2,5-dioxo-3-phenyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidin-3-yl}-N-methyl-N-[2-(4-methylphenoxy)ethyl]acetamide
• 别名: 2-{2,5-dioxo-3-phenyl-1-[2-(2-pyridinyl)ethyl]-3-pyrrolidinyl}-N-methyl-N-[2-(4-methylphenoxy)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.60454
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.16657
• LogD (pH = 7.4): 3.209918
• Log P: 3.2105017
• 摩尔折射率: 136.4569 cm^3
• 极化性: 53.074123 Å^3
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.95
• LOG S: -6.34
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 10