8-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 677578
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: n1c(N2CCC3(C(CC(=O)N3C)C(=O)O)CC2)ncc(c1N(C)C)C
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)c1ncc(c(n1)N(C)C)C)C
• InChI: InChI=1S/C17H25N5O3/c1-11-10-18-16(19-14(11)20(2)3)22-7-5-17(6-8-22)12(15(24)25)9-13(23)21(17)4/h10,12H,5-9H2,1-4H3,(H,24,25)
• InChIKey: XVGZZDWQUNDFBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.75001
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.864397
• LogD (pH = 7.4): -1.5482072
• Log P: -0.8395584
• 摩尔折射率: 95.4733 cm^3
• 极化性: 35.016735 Å^3
• 极化表面积: 89.87 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: 5
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.45
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 3