ethyl 4-(1-{[3-(pyridin-4-yl)propyl]carbamoyl}-6-azaspiro[2.5]octan-6-yl)piperidine-1-carboxylate

• ChemBase编号: 864640
• 分子式: C24H36N4O3
• 平均质量: 428.56764
• 单一同位素质量: 428.27874103
• SMILES: C12(C(C1)C(=O)NCCCc1ccncc1)CCN(C1CCN(C(=O)OCC)CC1)CC2
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCC2(CC1)CC2C(=O)NCCCc1ccncc1
• InChI: InChI=1S/C24H36N4O3/c1-2-31-23(30)28-14-7-20(8-15-28)27-16-9-24(10-17-27)18-21(24)22(29)26-11-3-4-19-5-12-25-13-6-19/h5-6,12-13,20-21H,2-4,7-11,14-18H2,1H3,(H,26,29)
• InChIKey: JRBBJZSLVVKTFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(1-{[3-(pyridin-4-yl)propyl]carbamoyl}-6-azaspiro[2.5]octan-6-yl)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-(1-{[3-(pyridin-4-yl)propyl]carbamoyl}-6-azaspiro[2.5]octan-6-yl)piperidine-1-carboxylate
• 别名: ethyl 4-[1-({[3-(4-pyridinyl)propyl]amino}carbonyl)-6-azaspiro[2.5]oct-6-yl]-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.766006
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.105208
• LogD (pH = 7.4): -0.46306306
• Log P: 1.273184
• 摩尔折射率: 120.2166 cm^3
• 极化性: 46.873276 Å^3
• 极化表面积: 74.77 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: 5
• 质子供体: 1
• Log P: 1.04
• LOG S: -4.57
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6