ethyl 4-(6-{2-[3-(trifluoromethyl)phenyl]acetyl}-6-azaspiro[2.5]octane-1-amido)piperidine-1-carboxylate

• ChemBase编号: 682580
• 分子式: C25H32F3N3O4
• 平均质量: 495.5344896
• 单一同位素质量: 495.23449118
• SMILES: C12(C(C1)C(=O)NC1CCN(C(=O)OCC)CC1)CCN(C(=O)Cc1cc(C(F)(F)F)ccc1)CC2
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)C1CC21CCN(CC2)C(=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C25H32F3N3O4/c1-2-35-23(34)31-10-6-19(7-11-31)29-22(33)20-16-24(20)8-12-30(13-9-24)21(32)15-17-4-3-5-18(14-17)25(26,27)28/h3-5,14,19-20H,2,6-13,15-16H2,1H3,(H,29,33)
• InChIKey: SXXBEEWRHPVDBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(6-{2-[3-(trifluoromethyl)phenyl]acetyl}-6-azaspiro[2.5]octane-1-amido)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-(6-{2-[3-(trifluoromethyl)phenyl]acetyl}-6-azaspiro[2.5]octane-1-amido)piperidine-1-carboxylate
• 别名: ethyl 4-{[(6-{[3-(trifluoromethyl)phenyl]acetyl}-6-azaspiro[2.5]oct-1-yl)carbonyl]amino}-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.421957
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9722348
• LogD (pH = 7.4): 1.972236
• Log P: 1.972236
• 摩尔折射率: 123.3717 cm^3
• 极化性: 46.75838 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -7.02
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4