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

• ChemBase编号: 416661
• 分子式: C27H31N3O5
• 平均质量: 477.55214
• 单一同位素质量: 477.22637111
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CC(C(=O)OCC)CCC1)c1ccccc1)CCc1ncccc1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)CC1(CC(=O)N(C1=O)CCc1ccccn1)c1ccccc1
• InChI: InChI=1S/C27H31N3O5/c1-2-35-25(33)20-9-8-15-29(19-20)23(31)17-27(21-10-4-3-5-11-21)18-24(32)30(26(27)34)16-13-22-12-6-7-14-28-22/h3-7,10-12,14,20H,2,8-9,13,15-19H2,1H3
• InChIKey: BBNLSUSKJVLJMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.604534
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.740819
• LogD (pH = 7.4): 1.784167
• Log P: 1.7847509
• 摩尔折射率: 128.6091 cm^3
• 极化性: 50.305695 Å^3
• 极化表面积: 96.88 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.52
• LOG S: -5.82
• 极化表面积: 96.88 Å^2
• 可自由旋转的化学键: 7