ethyl 4-{6-[2-(trifluoromethyl)benzoyl]-6-azaspiro[2.5]octane-1-amido}piperidine-1-carboxylate

• ChemBase编号: 832035
• 分子式: C24H30F3N3O4
• 平均质量: 481.5079096
• 单一同位素质量: 481.21884112
• SMILES: C12(C(C1)C(=O)NC1CCN(C(=O)OCC)CC1)CCN(C(=O)c1c(C(F)(F)F)cccc1)CC2
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)C1CC21CCN(CC2)C(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C24H30F3N3O4/c1-2-34-22(33)30-11-7-16(8-12-30)28-20(31)19-15-23(19)9-13-29(14-10-23)21(32)17-5-3-4-6-18(17)24(25,26)27/h3-6,16,19H,2,7-15H2,1H3,(H,28,31)
• InChIKey: YJKSZKMVJDRASE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{6-[2-(trifluoromethyl)benzoyl]-6-azaspiro[2.5]octane-1-amido}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{6-[2-(trifluoromethyl)benzoyl]-6-azaspiro[2.5]octane-1-amido}piperidine-1-carboxylate
• 别名: ethyl 4-[({6-[2-(trifluoromethyl)benzoyl]-6-azaspiro[2.5]oct-1-yl}carbonyl)amino]-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.436448
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9920695
• LogD (pH = 7.4): 1.9920707
• Log P: 1.9920707
• 摩尔折射率: 119.3203 cm^3
• 极化性: 44.740093 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: 1.56
• LOG S: -6.72
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3