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

• ChemBase编号: 335324
• 分子式: C26H29N3O5
• 平均质量: 463.52556
• 单一同位素质量: 463.21072104
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CC(C(=O)OCC)CCC1)c1ccccc1)Cc1cnccc1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)CC1(CC(=O)N(C1=O)Cc1cccnc1)c1ccccc1
• InChI: InChI=1S/C26H29N3O5/c1-2-34-24(32)20-9-7-13-28(18-20)22(30)14-26(21-10-4-3-5-11-21)15-23(31)29(25(26)33)17-19-8-6-12-27-16-19/h3-6,8,10-12,16,20H,2,7,9,13-15,17-18H2,1H3
• InChIKey: FGVKZBJRAQBVKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.566202
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3944879
• LogD (pH = 7.4): 1.4652643
• Log P: 1.4662663
• 摩尔折射率: 124.4319 cm^3
• 极化性: 48.466606 Å^3
• 极化表面积: 96.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.34
• LOG S: -4.81
• 极化表面积: 96.88 Å^2
• 可自由旋转的化学键: 6