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

• ChemBase编号: 540834
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: n1(ncc(c1)CN1CCC2(C(C(=O)O)CC(=O)N2)CC1)c1c(C)cccc1
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)Cc1cnn(c1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C20H24N4O3/c1-14-4-2-3-5-17(14)24-13-15(11-21-24)12-23-8-6-20(7-9-23)16(19(26)27)10-18(25)22-20/h2-5,11,13,16H,6-10,12H2,1H3,(H,22,25)(H,26,27)
• InChIKey: JAVRMQKYCJKSOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-{[1-(2-methylphenyl)pyrazol-4-yl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-{[1-(2-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: 3.5653183
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6513268
• LogD (pH = 7.4): -1.7326014
• Log P: -1.6511679
• 摩尔折射率: 101.7 cm^3
• 极化性: 39.375793 Å^3
• 极化表面积: 87.46 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: 2
• Log P: 0.62
• LOG S: -2.42
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4