ethyl 4-{6-[4-(4-fluorophenyl)-4-oxobutanoyl]-6-azaspiro[2.5]octane-1-amido}piperidine-1-carboxylate

• ChemBase编号: 475051
• 分子式: C26H34FN3O5
• 平均质量: 487.5636632
• 单一同位素质量: 487.24824942
• SMILES: C12(C(C1)C(=O)NC1CCN(C(=O)OCC)CC1)CCN(C(=O)CCC(=O)c1ccc(cc1)F)CC2
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)C1CC21CCN(CC2)C(=O)CCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C26H34FN3O5/c1-2-35-25(34)30-13-9-20(10-14-30)28-24(33)21-17-26(21)11-15-29(16-12-26)23(32)8-7-22(31)18-3-5-19(27)6-4-18/h3-6,20-21H,2,7-17H2,1H3,(H,28,33)
• InChIKey: UGHIAYDASQQEQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{6-[4-(4-fluorophenyl)-4-oxobutanoyl]-6-azaspiro[2.5]octane-1-amido}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{6-[4-(4-fluorophenyl)-4-oxobutanoyl]-6-azaspiro[2.5]octane-1-amido}piperidine-1-carboxylate
• 别名: ethyl 4-[({6-[4-(4-fluorophenyl)-4-oxobutanoyl]-6-azaspiro[2.5]oct-1-yl}carbonyl)amino]-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.907027
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.98185027
• LogD (pH = 7.4): 0.98185146
• Log P: 0.9818515
• 摩尔折射率: 127.6029 cm^3
• 极化性: 49.09671 Å^3
• 极化表面积: 96.02 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: 1.05
• LOG S: -5.85
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 6