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

• ChemBase编号: 689175
• 分子式: C25H33N5O3
• 平均质量: 451.56122
• 单一同位素质量: 451.25833994
• SMILES: C1(C2(C1)CCN(Cc1c(n[nH]c1)c1ccccc1)CC2)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)C1CC21CCN(CC2)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C25H33N5O3/c1-2-33-24(32)30-14-12-29(13-15-30)23(31)21-16-25(21)8-10-28(11-9-25)18-20-17-26-27-22(20)19-6-4-3-5-7-19/h3-7,17,21H,2,8-16,18H2,1H3,(H,26,27)
• InChIKey: ZHEUMDZLQXMWPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.475458
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9314451
• LogD (pH = 7.4): 0.7530012
• Log P: 2.1388757
• 摩尔折射率: 126.9648 cm^3
• 极化性: 49.99378 Å^3
• 极化表面积: 81.77 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: 5
• 质子供体: 1
• Log P: 2.5
• LOG S: -4.01
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 4