methyl 1-methoxy-2-oxo-8-(3-phenyl-1H-pyrazole-5-carbonyl)-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 380812
• 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)c1cc(n[nH]1)c1ccccc1)CC2
• Canonical SMILES: CON1C(=O)CC(C21CCN(CC2)C(=O)c1[nH]nc(c1)c1ccccc1)C(=O)OC
• InChI: InChI=1S/C21H24N4O5/c1-29-20(28)15-12-18(26)25(30-2)21(15)8-10-24(11-9-21)19(27)17-13-16(22-23-17)14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3,(H,22,23)
• InChIKey: CQWIEABZRDLEJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-methoxy-2-oxo-8-(3-phenyl-1H-pyrazole-5-carbonyl)-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 1-methoxy-2-oxo-8-(5-phenyl-2H-pyrazole-3-carbonyl)-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-methoxy-2-oxo-8-[(3-phenyl-1H-pyrazol-5-yl)carbonyl]-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 9.376968
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.608545
• LogD (pH = 7.4): 0.60417634
• Log P: 0.60862017
• 摩尔折射率: 107.9713 cm^3
• 极化性: 42.4278 Å^3
• 极化表面积: 104.83 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: 1
• Log P: -0.14
• LOG S: -3.4
• 极化表面积: 104.83 Å^2
• 可自由旋转的化学键: 5