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

• ChemBase编号: 618771
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(Cc1cnc(nc1)c1ncccc1)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)Cc1cnc(nc1)c1ccccn1)C
• InChI: InChI=1S/C20H23N5O3/c1-24-17(26)10-15(19(27)28)20(24)5-8-25(9-6-20)13-14-11-22-18(23-12-14)16-4-2-3-7-21-16/h2-4,7,11-12,15H,5-6,8-10,13H2,1H3,(H,27,28)
• InChIKey: SODGKUREVVYVFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.551152
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.6916604
• LogD (pH = 7.4): -2.768001
• Log P: -2.691522
• 摩尔折射率: 112.7403 cm^3
• 极化性: 39.987114 Å^3
• 极化表面积: 99.52 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: 7
• 质子供体: 1
• Log P: 0.34
• LOG S: -3.58
• 极化表面积: 99.52 Å^2
• 可自由旋转的化学键: 4