ethyl 2-[1-(2-{2,5-dioxo-3-phenyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidin-3-yl}acetyl)piperidin-2-yl]acetate

• ChemBase编号: 751024
• 分子式: C28H33N3O5
• 平均质量: 491.57872
• 单一同位素质量: 491.24202117
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1C(CC(=O)OCC)CCCC1)c1ccccc1)CCc1ncccc1
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)CC1(CC(=O)N(C1=O)CCc1ccccn1)c1ccccc1
• InChI: InChI=1S/C28H33N3O5/c1-2-36-26(34)18-23-13-7-9-16-30(23)24(32)19-28(21-10-4-3-5-11-21)20-25(33)31(27(28)35)17-14-22-12-6-8-15-29-22/h3-6,8,10-12,15,23H,2,7,9,13-14,16-20H2,1H3
• InChIKey: LLXAOGVXMUELSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[1-(2-{2,5-dioxo-3-phenyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidin-3-yl}acetyl)piperidin-2-yl]acetate
• IUPAC传统名: ethyl 2-[1-(2-{2,5-dioxo-3-phenyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidin-3-yl}acetyl)piperidin-2-yl]acetate
• 别名: ethyl [1-({2,5-dioxo-3-phenyl-1-[2-(2-pyridinyl)ethyl]-3-pyrrolidinyl}acetyl)-2-piperidinyl]acetate

理论计算性质

JChem

• Acid pKa: 18.604528
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.13693
• LogD (pH = 7.4): 2.180278
• Log P: 2.180862
• 摩尔折射率: 132.9774 cm^3
• 极化性: 52.142982 Å^3
• 极化表面积: 96.88 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: 3.14
• LOG S: -6.3
• 极化表面积: 96.88 Å^2
• 可自由旋转的化学键: 8