methyl 1-methoxy-2-oxo-8-(1-phenyl-1H-pyrazole-4-carbonyl)-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 423981
• 分子式: C21H24N4O5
• 平均质量: 412.43906
• 单一同位素质量: 412.17466989
• SMILES: C12(C(CC(=O)N1OC)C(=O)OC)CCN(C(=O)c1cn(nc1)c1ccccc1)CC2
• Canonical SMILES: CON1C(=O)CC(C21CCN(CC2)C(=O)c1cnn(c1)c1ccccc1)C(=O)OC
• InChI: InChI=1S/C21H24N4O5/c1-29-20(28)17-12-18(26)25(30-2)21(17)8-10-23(11-9-21)19(27)15-13-22-24(14-15)16-6-4-3-5-7-16/h3-7,13-14,17H,8-12H2,1-2H3
• InChIKey: KIQDSYNBOAWYGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-methoxy-2-oxo-8-(1-phenyl-1H-pyrazole-4-carbonyl)-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 1-methoxy-2-oxo-8-(1-phenylpyrazole-4-carbonyl)-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-methoxy-2-oxo-8-[(1-phenyl-1H-pyrazol-4-yl)carbonyl]-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.876945
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.43717244
• LogD (pH = 7.4): 0.43717778
• Log P: 0.43717784
• 摩尔折射率: 108.0039 cm^3
• 极化性: 41.769302 Å^3
• 极化表面积: 93.97 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: 0.37
• LOG S: -2.52
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 5