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

• ChemBase编号: 361232
• 分子式: C26H34ClN3O4
• 平均质量: 488.01886
• 单一同位素质量: 487.22378426
• SMILES: C1(C(=O)N2CCC3(C(C3)C(=O)NC3CCN(C(=O)OCC)CC3)CC2)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)C1CC21CCN(CC2)C(=O)C1(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C26H34ClN3O4/c1-2-34-24(33)30-13-7-20(8-14-30)28-22(31)21-17-25(21)11-15-29(16-12-25)23(32)26(9-10-26)18-3-5-19(27)6-4-18/h3-6,20-21H,2,7-17H2,1H3,(H,28,31)
• InChIKey: AGJXVTOETIMQNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.439533
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3337057
• LogD (pH = 7.4): 2.3337069
• Log P: 2.3337069
• 摩尔折射率: 129.4761 cm^3
• 极化性: 50.47126 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -6.76
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4