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

• ChemBase编号: 403859
• 分子式: C15H21N5O3
• 平均质量: 319.35894
• 单一同位素质量: 319.16443956
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(c1nc(ccn1)N)CC2)C(=O)C
• Canonical SMILES: Nc1ccnc(n1)N1CCC2(CC1)CC(N(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C15H21N5O3/c1-10(21)20-9-15(8-11(20)13(22)23)3-6-19(7-4-15)14-17-5-2-12(16)18-14/h2,5,11H,3-4,6-9H2,1H3,(H,22,23)(H2,16,17,18)
• InChIKey: QETADQILNWAAOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3930879
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.7954035
• LogD (pH = 7.4): -2.2157166
• Log P: -1.784279
• 摩尔折射率: 85.1475 cm^3
• 极化性: 31.43423 Å^3
• 极化表面积: 112.65 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: 2
• Log P: 0.42
• LOG S: -1.89
• 极化表面积: 112.65 Å^2
• 可自由旋转的化学键: 2