ethyl 4-{6-[(2E)-3-(2,4-difluorophenyl)prop-2-enoyl]-6-azaspiro[2.5]octane-1-amido}piperidine-1-carboxylate

• ChemBase编号: 332815
• 分子式: C25H31F2N3O4
• 平均质量: 475.5281464
• 单一同位素质量: 475.22826293
• SMILES: C12(C(C1)C(=O)NC1CCN(C(=O)OCC)CC1)CCN(C(=O)/C=C/c1c(cc(cc1)F)F)CC2
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)C1CC21CCN(CC2)C(=O)/C=C/c1ccc(cc1F)F
• InChI: InChI=1S/C25H31F2N3O4/c1-2-34-24(33)30-11-7-19(8-12-30)28-23(32)20-16-25(20)9-13-29(14-10-25)22(31)6-4-17-3-5-18(26)15-21(17)27/h3-6,15,19-20H,2,7-14,16H2,1H3,(H,28,32)/b6-4+
• InChIKey: HZUUDJMYMYTEBF-GQCTYLIASA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{6-[(2E)-3-(2,4-difluorophenyl)prop-2-enoyl]-6-azaspiro[2.5]octane-1-amido}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{6-[(2E)-3-(2,4-difluorophenyl)prop-2-enoyl]-6-azaspiro[2.5]octane-1-amido}piperidine-1-carboxylate
• 别名: ethyl 4-[({6-[(2E)-3-(2,4-difluorophenyl)-2-propenoyl]-6-azaspiro[2.5]oct-1-yl}carbonyl)amino]-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.468051
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9048817
• LogD (pH = 7.4): 1.9048836
• Log P: 1.9048836
• 摩尔折射率: 123.5251 cm^3
• 极化性: 46.725185 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: 1.93
• LOG S: -7.23
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4