1-methyl-8-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 843415
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(Cc1cn(nc1)c1cc(ccc1)C)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)Cc1cnn(c1)c1cccc(c1)C)C
• InChI: InChI=1S/C21H26N4O3/c1-15-4-3-5-17(10-15)25-14-16(12-22-25)13-24-8-6-21(7-9-24)18(20(27)28)11-19(26)23(21)2/h3-5,10,12,14,18H,6-9,11,13H2,1-2H3,(H,27,28)
• InChIKey: RNPKNQBTDMASFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 1-methyl-8-{[1-(3-methylphenyl)pyrazol-4-yl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 1-methyl-8-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.639596
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4287268
• LogD (pH = 7.4): -1.4944555
• Log P: -1.4275206
• 摩尔折射率: 106.5967 cm^3
• 极化性: 41.21505 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.42
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4