2-methyl-8-(9H-purin-6-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 687980
• 分子式: C15H20N6O2
• 平均质量: 316.3583
• 单一同位素质量: 316.16477391
• SMILES: c12c(N3CCC4(CN(C(C(=O)O)C4)C)CC3)ncnc1[nH]cn2
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C15H20N6O2/c1-20-7-15(6-10(20)14(22)23)2-4-21(5-3-15)13-11-12(17-8-16-11)18-9-19-13/h8-10H,2-7H2,1H3,(H,22,23)(H,16,17,18,19)
• InChIKey: AFAKDQHFWBXJAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-(9H-purin-6-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-methyl-8-(9H-purin-6-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-methyl-8-(9H-purin-6-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.3527365
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.3316424
• LogD (pH = 7.4): -2.5289426
• Log P: -2.288475
• 摩尔折射率: 85.093 cm^3
• 极化性: 32.37407 Å^3
• 极化表面积: 98.24 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.81
• LOG S: -4.27
• 极化表面积: 98.24 Å^2
• 可自由旋转的化学键: 2