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

• ChemBase编号: 481104
• 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)N1C(C(=O)OC)CCCC1)c1ccccc1
• Canonical SMILES: COC(=O)C1CCCCN1C(=O)CC1(CC(=O)N(C1=O)CCCOc1cccnc1)c1ccccc1
• InChI: InChI=1S/C27H31N3O6/c1-35-25(33)22-12-5-6-14-29(22)23(31)17-27(20-9-3-2-4-10-20)18-24(32)30(26(27)34)15-8-16-36-21-11-7-13-28-19-21/h2-4,7,9-11,13,19,22H,5-6,8,12,14-18H2,1H3
• InChIKey: OROGAJLJZLOWOG-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-2-carboxylate
• IUPAC传统名: methyl 1-(2-{2,5-dioxo-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidin-3-yl}acetyl)piperidine-2-carboxylate
• 别名: methyl 1-({2,5-dioxo-3-phenyl-1-[3-(3-pyridinyloxy)propyl]-3-pyrrolidinyl}acetyl)-2-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 18.607092
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3304244
• LogD (pH = 7.4): 1.3993098
• Log P: 1.4002821
• 摩尔折射率: 130.2323 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: 3.27
• LOG S: -4.66
• 极化表面积: 106.11 Å^2
• 可自由旋转的化学键: 9