methyl 1-ethoxy-8-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 314360
• 分子式: C22H27FN4O4
• 平均质量: 430.4725832
• 单一同位素质量: 430.20163358
• SMILES: C12(C(CC(=O)N1OCC)C(=O)OC)CCN(Cc1cn(nc1)c1ccc(cc1)F)CC2
• Canonical SMILES: CCON1C(=O)CC(C21CCN(CC2)Cc1cnn(c1)c1ccc(cc1)F)C(=O)OC
• InChI: InChI=1S/C22H27FN4O4/c1-3-31-27-20(28)12-19(21(29)30-2)22(27)8-10-25(11-9-22)14-16-13-24-26(15-16)18-6-4-17(23)5-7-18/h4-7,13,15,19H,3,8-12,14H2,1-2H3
• InChIKey: LQZOQTSURXTXNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-ethoxy-8-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 1-ethoxy-8-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-ethoxy-8-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.869179
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.65729356
• LogD (pH = 7.4): 1.0636702
• Log P: 1.5800921
• 摩尔折射率: 112.6398 cm^3
• 极化性: 43.786034 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.75
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 7