ethyl 4-(2-{2,5-dioxo-3-phenyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidin-3-yl}acetyl)piperazine-1-carboxylate

• ChemBase编号: 407265
• 分子式: C26H30N4O5
• 平均质量: 478.5402
• 单一同位素质量: 478.22162008
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCN(C(=O)OCC)CC1)c1ccccc1)CCc1ncccc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)CCc1ccccn1)c1ccccc1
• InChI: InChI=1S/C26H30N4O5/c1-2-35-25(34)29-16-14-28(15-17-29)22(31)18-26(20-8-4-3-5-9-20)19-23(32)30(24(26)33)13-11-21-10-6-7-12-27-21/h3-10,12H,2,11,13-19H2,1H3
• InChIKey: PZVKJPDDTBBAFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-{2,5-dioxo-3-phenyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidin-3-yl}acetyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(2-{2,5-dioxo-3-phenyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidin-3-yl}acetyl)piperazine-1-carboxylate
• 别名: ethyl 4-({2,5-dioxo-3-phenyl-1-[2-(2-pyridinyl)ethyl]-3-pyrrolidinyl}acetyl)-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 18.604534
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.059212
• LogD (pH = 7.4): 1.1025599
• Log P: 1.1031438
• 摩尔折射率: 127.557 cm^3
• 极化性: 49.61738 Å^3
• 极化表面积: 100.12 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: 2.44
• LOG S: -5.6
• 极化表面积: 100.12 Å^2
• 可自由旋转的化学键: 6