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

• ChemBase编号: 669039
• 分子式: C15H21N7O2
• 平均质量: 331.37294
• 单一同位素质量: 331.17567295
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N1CCC2(CN(C(C(=O)O)C2)C)CC1
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)c1nc(N)nc2c1nc[nH]2
• InChI: InChI=1S/C15H21N7O2/c1-21-7-15(6-9(21)13(23)24)2-4-22(5-3-15)12-10-11(18-8-17-10)19-14(16)20-12/h8-9H,2-7H2,1H3,(H,23,24)(H3,16,17,18,19,20)
• InChIKey: RVAZJNIRFRXZTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.2794803
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -2.4017398
• LogD (pH = 7.4): -2.7382631
• Log P: -2.39719
• 摩尔折射率: 89.7394 cm^3
• 极化性: 33.52434 Å^3
• 极化表面积: 124.26 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: 3
• Log P: 0.66
• LOG S: -4.25
• 极化表面积: 124.26 Å^2
• 可自由旋转的化学键: 2