2-{8-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetic acid

• ChemBase编号: 444651
• 分子式: C18H24N4O5
• 平均质量: 376.40696
• 单一同位素质量: 376.17466989
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1c(nc(nc1)C(C)C)C)CC2)CC(=O)O
• Canonical SMILES: OC(=O)CN1CC2(OC1=O)CCN(CC2)C(=O)c1cnc(nc1C)C(C)C
• InChI: InChI=1S/C18H24N4O5/c1-11(2)15-19-8-13(12(3)20-15)16(25)21-6-4-18(5-7-21)10-22(9-14(23)24)17(26)27-18/h8,11H,4-7,9-10H2,1-3H3,(H,23,24)
• InChIKey: LSSSNQLZLIIWNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{8-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetic acid
• IUPAC传统名: [8-(2-isopropyl-4-methylpyrimidine-5-carbonyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid
• 别名: {8-[(2-isopropyl-4-methylpyrimidin-5-yl)carbonyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-3-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.4667444
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7366421
• LogD (pH = 7.4): -3.1299028
• Log P: 0.1357901
• 摩尔折射率: 95.3625 cm^3
• 极化性: 36.278145 Å^3
• 极化表面积: 112.93 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: 7
• 质子供体: 1
• Log P: 0.09
• LOG S: -3.33
• 极化表面积: 112.93 Å^2
• 可自由旋转的化学键: 4