8-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 533538
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(Cc1cnc(nc1)c1cc(ccc1)C)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)Cc1cnc(nc1)c1cccc(c1)C)C(=O)O
• InChI: InChI=1S/C21H24N4O3/c1-14-3-2-4-16(9-14)19-22-11-15(12-23-19)13-25-7-5-21(6-8-25)17(20(27)28)10-18(26)24-21/h2-4,9,11-12,17H,5-8,10,13H2,1H3,(H,24,26)(H,27,28)
• InChIKey: UYXQZKHIVMKIDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4868853
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5810655
• LogD (pH = 7.4): -1.6644809
• Log P: -1.581544
• 摩尔折射率: 115.4137 cm^3
• 极化性: 40.782658 Å^3
• 极化表面积: 95.42 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: 6
• 质子供体: 2
• Log P: 0.82
• LOG S: -2.67
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 4