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

• ChemBase编号: 521193
• 分子式: C27H34N4O4
• 平均质量: 478.58326
• 单一同位素质量: 478.25800559
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(CCCN1CCOCC1)C)c1ccccc1)CCc1ncccc1
• Canonical SMILES: O=C(N(CCCN1CCOCC1)C)CC1(CC(=O)N(C1=O)CCc1ccccn1)c1ccccc1
• InChI: InChI=1S/C27H34N4O4/c1-29(13-7-14-30-16-18-35-19-17-30)24(32)20-27(22-8-3-2-4-9-22)21-25(33)31(26(27)34)15-11-23-10-5-6-12-28-23/h2-6,8-10,12H,7,11,13-21H2,1H3
• InChIKey: KNUMISIZOHLHAW-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-[3-(morpholin-4-yl)propyl]acetamide
• IUPAC传统名: 2-{2,5-dioxo-3-phenyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidin-3-yl}-N-methyl-N-[3-(morpholin-4-yl)propyl]acetamide
• 别名: 2-{2,5-dioxo-3-phenyl-1-[2-(2-pyridinyl)ethyl]-3-pyrrolidinyl}-N-methyl-N-[3-(4-morpholinyl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.604542
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.63516915
• LogD (pH = 7.4): 0.76849514
• Log P: 0.9131346
• 摩尔折射率: 132.8225 cm^3
• 极化性: 51.743073 Å^3
• 极化表面积: 83.05 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: 6
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.21
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 10