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

• ChemBase编号: 347033
• 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)N1C(C(=O)OCC)CCCC1)c1ccccc1)Cc1cnccc1
• Canonical SMILES: CCOC(=O)C1CCCCN1C(=O)CC1(CC(=O)N(C1=O)Cc1cccnc1)c1ccccc1
• InChI: InChI=1S/C26H29N3O5/c1-2-34-24(32)21-12-6-7-14-28(21)22(30)15-26(20-10-4-3-5-11-20)16-23(31)29(25(26)33)18-19-9-8-13-27-17-19/h3-5,8-11,13,17,21H,2,6-7,12,14-16,18H2,1H3
• InChIKey: BUXWOTCLTXCXPZ-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-2-carboxylate
• IUPAC传统名: ethyl 1-{2-[2,5-dioxo-3-phenyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]acetyl}piperidine-2-carboxylate
• 别名: ethyl 1-{[2,5-dioxo-3-phenyl-1-(3-pyridinylmethyl)-3-pyrrolidinyl]acetyl}-2-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 18.566189
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7057755
• LogD (pH = 7.4): 1.776552
• Log P: 1.7775539
• 摩尔折射率: 124.1759 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: 2.79
• LOG S: -4.72
• 极化表面积: 96.88 Å^2
• 可自由旋转的化学键: 6