2-(dimethylamino)-8-(9H-purin-6-yl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 545556
• 分子式: C14H18N8O
• 平均质量: 314.34572
• 单一同位素质量: 314.16035724
• SMILES: C1(=NC2(C(=O)N1)CCN(c1c3c([nH]cn3)ncn1)CC2)N(C)C
• Canonical SMILES: CN(C1=NC2(C(=O)N1)CCN(CC2)c1ncnc2c1nc[nH]2)C
• InChI: InChI=1S/C14H18N8O/c1-21(2)13-19-12(23)14(20-13)3-5-22(6-4-14)11-9-10(16-7-15-9)17-8-18-11/h7-8H,3-6H2,1-2H3,(H,19,20,23)(H,15,16,17,18)
• InChIKey: FQEIROVIZBJBFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-8-(9H-purin-6-yl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 2-(dimethylamino)-8-(9H-purin-6-yl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 2-(dimethylamino)-8-(9H-purin-6-yl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 9.85039
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.912067
• LogD (pH = 7.4): -0.3941803
• Log P: -0.37006593
• 摩尔折射率: 85.1249 cm^3
• 极化性: 31.582552 Å^3
• 极化表面积: 102.4 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: 5
• 质子供体: 2
• Log P: -0.61
• LOG S: -2.28
• 极化表面积: 102.4 Å^2
• 可自由旋转的化学键: 2