2-(dimethylamino)-8-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 714741
• 分子式: C15H19N7O2
• 平均质量: 329.35706
• 单一同位素质量: 329.16002288
• SMILES: C1(=NC2(C(=O)N1)CCN(c1c3c(onc3C)ncn1)CC2)N(C)C
• Canonical SMILES: CN(C1=NC2(C(=O)N1)CCN(CC2)c1ncnc2c1c(C)no2)C
• InChI: InChI=1S/C15H19N7O2/c1-9-10-11(16-8-17-12(10)24-20-9)22-6-4-15(5-7-22)13(23)18-14(19-15)21(2)3/h8H,4-7H2,1-3H3,(H,18,19,23)
• InChIKey: WBAATTGSXJMJEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-8-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 2-(dimethylamino)-8-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 2-(dimethylamino)-8-(3-methylisoxazolo[5,4-d]pyrimidin-4-yl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 13.026803
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.5141787
• LogD (pH = 7.4): -0.14888118
• Log P: -0.14153066
• 摩尔折射率: 88.5756 cm^3
• 极化性: 32.55922 Å^3
• 极化表面积: 99.75 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.75
• LOG S: -3.05
• 极化表面积: 99.75 Å^2
• 可自由旋转的化学键: 2