4-[2-(acetamidomethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidine-5-carboxylic acid

• ChemBase编号: 436689
• 分子式: C16H22N4O4
• 平均质量: 334.37028
• 单一同位素质量: 334.1641052
• SMILES: c1(c(C(=O)O)cncn1)N1CCC2(OC(CNC(=O)C)CC2)CC1
• Canonical SMILES: CC(=O)NCC1CCC2(O1)CCN(CC2)c1ncncc1C(=O)O
• InChI: InChI=1S/C16H22N4O4/c1-11(21)18-8-12-2-3-16(24-12)4-6-20(7-5-16)14-13(15(22)23)9-17-10-19-14/h9-10,12H,2-8H2,1H3,(H,18,21)(H,22,23)
• InChIKey: MDXBLOXUSYSCHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(acetamidomethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidine-5-carboxylic acid
• IUPAC传统名: 4-[2-(acetamidomethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidine-5-carboxylic acid
• 别名: 4-{2-[(acetylamino)methyl]-1-oxa-8-azaspiro[4.5]dec-8-yl}pyrimidine-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.4677346
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.6248212
• LogD (pH = 7.4): -3.1407394
• Log P: -1.3132542
• 摩尔折射率: 87.6905 cm^3
• 极化性: 32.816586 Å^3
• 极化表面积: 104.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.71
• LOG S: -2.71
• 极化表面积: 104.65 Å^2
• 可自由旋转的化学键: 4