2-methyl-8-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 539472
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1CCC2(CN(C(C(=O)O)C2)C)CC1
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)C(=O)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C17H24N4O4/c1-11-18-9-12(15(23)19-11)7-14(22)21-5-3-17(4-6-21)8-13(16(24)25)20(2)10-17/h9,13H,3-8,10H2,1-2H3,(H,24,25)(H,18,19,23)
• InChIKey: YRTJAJAKVBHPHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-methyl-8-[2-(2-methyl-4-oxo-3H-pyrimidin-5-yl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-methyl-8-[(2-methyl-6-oxo-1,6-dihydro-5-pyrimidinyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.8507044
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.997634
• LogD (pH = 7.4): -4.003905
• Log P: -3.9977503
• 摩尔折射率: 90.3543 cm^3
• 极化性: 34.879883 Å^3
• 极化表面积: 102.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.83
• LOG S: -4.41
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 3