ethyl 4-[6-(1-phenyl-1H-pyrazole-4-carbonyl)-6-azaspiro[2.5]octane-1-carbonyl]piperazine-1-carboxylate

• ChemBase编号: 374329
• 分子式: C25H31N5O4
• 平均质量: 465.54474
• 单一同位素质量: 465.2376045
• SMILES: C1(C2(C1)CCN(C(=O)c1cn(nc1)c1ccccc1)CC2)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)C1CC21CCN(CC2)C(=O)c1cnn(c1)c1ccccc1
• InChI: InChI=1S/C25H31N5O4/c1-2-34-24(33)29-14-12-28(13-15-29)23(32)21-16-25(21)8-10-27(11-9-25)22(31)19-17-26-30(18-19)20-6-4-3-5-7-20/h3-7,17-18,21H,2,8-16H2,1H3
• InChIKey: FSRAKJZVSHXGRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[6-(1-phenyl-1H-pyrazole-4-carbonyl)-6-azaspiro[2.5]octane-1-carbonyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[6-(1-phenylpyrazole-4-carbonyl)-6-azaspiro[2.5]octane-1-carbonyl]piperazine-1-carboxylate
• 别名: ethyl 4-({6-[(1-phenyl-1H-pyrazol-4-yl)carbonyl]-6-azaspiro[2.5]oct-1-yl}carbonyl)-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2440236
• LogD (pH = 7.4): 1.2440301
• Log P: 1.2440302
• 摩尔折射率: 127.204 cm^3
• 极化性: 48.818565 Å^3
• 极化表面积: 87.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.8
• LOG S: -5.43
• 极化表面积: 87.98 Å^2
• 可自由旋转的化学键: 3