methyl 1-(2-{2,5-dioxo-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidin-3-yl}acetyl)piperidine-4-carboxylate

• ChemBase编号: 398157
• 分子式: C27H31N3O6
• 平均质量: 493.55154
• 单一同位素质量: 493.22128573
• SMILES: C1(C(=O)N(C(=O)C1)CCCOc1cnccc1)(CC(=O)N1CCC(C(=O)OC)CC1)c1ccccc1
• Canonical SMILES: COC(=O)C1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)CCCOc1cccnc1)c1ccccc1
• InChI: InChI=1S/C27H31N3O6/c1-35-25(33)20-10-14-29(15-11-20)23(31)17-27(21-7-3-2-4-8-21)18-24(32)30(26(27)34)13-6-16-36-22-9-5-12-28-19-22/h2-5,7-9,12,19-20H,6,10-11,13-18H2,1H3
• InChIKey: HLKUFXJBMADOOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(2-{2,5-dioxo-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidin-3-yl}acetyl)piperidine-4-carboxylate
• IUPAC传统名: methyl 1-(2-{2,5-dioxo-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidin-3-yl}acetyl)piperidine-4-carboxylate
• 别名: methyl 1-({2,5-dioxo-3-phenyl-1-[3-(3-pyridinyloxy)propyl]-3-pyrrolidinyl}acetyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 18.607105
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8632293
• LogD (pH = 7.4): 0.9321147
• Log P: 0.9330871
• 摩尔折射率: 130.6423 cm^3
• 极化性: 51.008644 Å^3
• 极化表面积: 106.11 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: 7
• 质子供体: 0
• Log P: 1.65
• LOG S: -5.06
• 极化表面积: 106.11 Å^2
• 可自由旋转的化学键: 9