ethyl 1-(2-{1-[2-(1H-imidazol-1-yl)ethyl]-2,5-dioxo-3-phenylpyrrolidin-3-yl}acetyl)piperidine-3-carboxylate

• ChemBase编号: 850815
• 分子式: C25H30N4O5
• 平均质量: 466.5295
• 单一同位素质量: 466.22162008
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CC(C(=O)OCC)CCC1)c1ccccc1)CCn1cncc1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)CC1(CC(=O)N(C1=O)CCn1cncc1)c1ccccc1
• InChI: InChI=1S/C25H30N4O5/c1-2-34-23(32)19-7-6-11-28(17-19)21(30)15-25(20-8-4-3-5-9-20)16-22(31)29(24(25)33)14-13-27-12-10-26-18-27/h3-5,8-10,12,18-19H,2,6-7,11,13-17H2,1H3
• InChIKey: HKRJUDYRTRXNKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.594307
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.33469126
• LogD (pH = 7.4): 0.7990306
• Log P: 0.8663925
• 摩尔折射率: 123.9167 cm^3
• 极化性: 48.04776 Å^3
• 极化表面积: 101.81 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: 7
• 质子供体: 0
• Log P: 1.81
• LOG S: -4.87
• 极化表面积: 101.81 Å^2
• 可自由旋转的化学键: 7