ethyl 4-[6-(2-cyclopropylquinoline-4-carbonyl)-6-azaspiro[2.5]octane-1-carbonyl]piperazine-1-carboxylate

• ChemBase编号: 655946
• 分子式: C28H34N4O4
• 平均质量: 490.59396
• 单一同位素质量: 490.25800559
• SMILES: C1(C2(C1)CCN(C(=O)c1cc(nc3c1cccc3)C1CC1)CC2)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)C1CC21CCN(CC2)C(=O)c1cc(nc2c1cccc2)C1CC1
• InChI: InChI=1S/C28H34N4O4/c1-2-36-27(35)32-15-13-31(14-16-32)26(34)22-18-28(22)9-11-30(12-10-28)25(33)21-17-24(19-7-8-19)29-23-6-4-3-5-20(21)23/h3-6,17,19,22H,2,7-16,18H2,1H3
• InChIKey: VFRKWTKFRXCLQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[6-(2-cyclopropylquinoline-4-carbonyl)-6-azaspiro[2.5]octane-1-carbonyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[6-(2-cyclopropylquinoline-4-carbonyl)-6-azaspiro[2.5]octane-1-carbonyl]piperazine-1-carboxylate
• 别名: ethyl 4-({6-[(2-cyclopropyl-4-quinolinyl)carbonyl]-6-azaspiro[2.5]oct-1-yl}carbonyl)-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.225515
• LogD (pH = 7.4): 2.2270136
• Log P: 2.2270327
• 摩尔折射率: 134.7543 cm^3
• 极化性: 53.04694 Å^3
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.46
• LOG S: -6.14
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 3