ethyl 4-(6-{[3-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carbonyl)piperazine-1-carboxylate

• ChemBase编号: 342497
• 分子式: C23H30F3N3O3
• 平均质量: 453.4978096
• 单一同位素质量: 453.2239265
• SMILES: C1(C2(C1)CCN(Cc1cc(C(F)(F)F)ccc1)CC2)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)C1CC21CCN(CC2)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H30F3N3O3/c1-2-32-21(31)29-12-10-28(11-13-29)20(30)19-15-22(19)6-8-27(9-7-22)16-17-4-3-5-18(14-17)23(24,25)26/h3-5,14,19H,2,6-13,15-16H2,1H3
• InChIKey: LEBCFJSZULOHGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(6-{[3-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carbonyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(6-{[3-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carbonyl)piperazine-1-carboxylate
• 别名: ethyl 4-({6-[3-(trifluoromethyl)benzyl]-6-azaspiro[2.5]oct-1-yl}carbonyl)-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.43469158
• LogD (pH = 7.4): 2.1575618
• Log P: 2.6794646
• 摩尔折射率: 114.4869 cm^3
• 极化性: 43.33289 Å^3
• 极化表面积: 53.09 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: 0
• Log P: 3.49
• LOG S: -4.36
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3