N-(furan-2-ylmethyl)-6-(1-phenyl-1H-pyrazole-4-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 524043
• 分子式: C23H24N4O3
• 平均质量: 404.46166
• 单一同位素质量: 404.18484065
• SMILES: c1(C(=O)N2CCC3(C(C3)C(=O)NCc3occc3)CC2)cn(nc1)c1ccccc1
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1cnn(c1)c1ccccc1)NCc1ccco1
• InChI: InChI=1S/C23H24N4O3/c28-21(24-15-19-7-4-12-30-19)20-13-23(20)8-10-26(11-9-23)22(29)17-14-25-27(16-17)18-5-2-1-3-6-18/h1-7,12,14,16,20H,8-11,13,15H2,(H,24,28)
• InChIKey: LOAWAGIDMNUNJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-6-(1-phenyl-1H-pyrazole-4-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-6-(1-phenylpyrazole-4-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(2-furylmethyl)-6-[(1-phenyl-1H-pyrazol-4-yl)carbonyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.235163
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7549553
• LogD (pH = 7.4): 1.7549603
• Log P: 1.7549609
• 摩尔折射率: 112.6173 cm^3
• 极化性: 43.03046 Å^3
• 极化表面积: 80.37 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: 5
• 质子供体: 1
• Log P: 1.47
• LOG S: -5.45
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 5