methyl 2-oxo-8-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 337162
• 分子式: C23H28N4O4
• 平均质量: 424.49282
• 单一同位素质量: 424.2110554
• SMILES: C12(C(CC(=O)N1OCC=C)C(=O)OC)CCN(Cc1cn(nc1)c1ccccc1)CC2
• Canonical SMILES: C=CCON1C(=O)CC(C21CCN(CC2)Cc1cnn(c1)c1ccccc1)C(=O)OC
• InChI: InChI=1S/C23H28N4O4/c1-3-13-31-27-21(28)14-20(22(29)30-2)23(27)9-11-25(12-10-23)16-18-15-24-26(17-18)19-7-5-4-6-8-19/h3-8,15,17,20H,1,9-14,16H2,2H3
• InChIKey: ZRGBIESNIOFOHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-oxo-8-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 2-oxo-8-[(1-phenylpyrazol-4-yl)methyl]-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(allyloxy)-2-oxo-8-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.858414
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.45408088
• LogD (pH = 7.4): 1.2740673
• Log P: 1.8118321
• 摩尔折射率: 116.8375 cm^3
• 极化性: 45.68201 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.92
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 8