6-(3-phenyl-1H-pyrazole-5-carbonyl)-1-(4-phenylpiperazine-1-carbonyl)-6-azaspiro[2.5]octane

• ChemBase编号: 753245
• 分子式: C28H31N5O2
• 平均质量: 469.57804
• 单一同位素质量: 469.24777526
• SMILES: c1(cc(n[nH]1)c1ccccc1)C(=O)N1CCC2(C(C(=O)N3CCN(CC3)c3ccccc3)C2)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1)N1CCC2(CC1)CC2C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C28H31N5O2/c34-26(33-17-15-31(16-18-33)22-9-5-2-6-10-22)23-20-28(23)11-13-32(14-12-28)27(35)25-19-24(29-30-25)21-7-3-1-4-8-21/h1-10,19,23H,11-18,20H2,(H,29,30)
• InChIKey: LFUMYHKUULROAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-phenyl-1H-pyrazole-5-carbonyl)-1-(4-phenylpiperazine-1-carbonyl)-6-azaspiro[2.5]octane
• IUPAC传统名: 6-(5-phenyl-2H-pyrazole-3-carbonyl)-1-(4-phenylpiperazine-1-carbonyl)-6-azaspiro[2.5]octane
• 别名: 1-[(4-phenyl-1-piperazinyl)carbonyl]-6-[(3-phenyl-1H-pyrazol-5-yl)carbonyl]-6-azaspiro[2.5]octane

理论计算性质

JChem

• Acid pKa: 9.37705
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0998766
• LogD (pH = 7.4): 3.0991104
• Log P: 3.1035993
• 摩尔折射率: 137.0265 cm^3
• 极化性: 52.78582 Å^3
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.75
• LOG S: -6.45
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 4