2-acetyl-8-(2,6-diaminopyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 745614
• 分子式: C15H22N6O3
• 平均质量: 334.37358
• 单一同位素质量: 334.17533859
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(c1nc(nc(c1)N)N)CC2)C(=O)C
• Canonical SMILES: Nc1nc(N)nc(c1)N1CCC2(CC1)CC(N(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C15H22N6O3/c1-9(22)21-8-15(7-10(21)13(23)24)2-4-20(5-3-15)12-6-11(16)18-14(17)19-12/h6,10H,2-5,7-8H2,1H3,(H,23,24)(H4,16,17,18,19)
• InChIKey: CGBJOUDFICNTCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetyl-8-(2,6-diaminopyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-acetyl-8-(2,6-diaminopyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-acetyl-8-(2,6-diamino-4-pyrimidinyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4914696
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -2.5217001
• LogD (pH = 7.4): -2.9404173
• Log P: -2.5095074
• 摩尔折射率: 90.1614 cm^3
• 极化性: 32.59389 Å^3
• 极化表面积: 138.67 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: 5
• 质子供体: 3
• Log P: -0.93
• LOG S: -2.15
• 极化表面积: 138.67 Å^2
• 可自由旋转的化学键: 2