2-[8-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid

• ChemBase编号: 530261
• 分子式: C16H20N4O7
• 平均质量: 380.3526
• 单一同位素质量: 380.133199
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CCC2(OC(=O)N(C2)CC(=O)O)CC1
• Canonical SMILES: OC(=O)CN1CC2(OC1=O)CCN(CC2)C(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C16H20N4O7/c1-17-10(7-11(21)18(2)14(17)25)13(24)19-5-3-16(4-6-19)9-20(8-12(22)23)15(26)27-16/h7H,3-6,8-9H2,1-2H3,(H,22,23)
• InChIKey: HOZZUJIFDHBJPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[8-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid
• IUPAC传统名: [8-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid
• 别名: {8-[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-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: 3.5723782
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.9587064
• LogD (pH = 7.4): -5.3891745
• Log P: -2.0366843
• 摩尔折射率: 90.0347 cm^3
• 极化性: 34.150154 Å^3
• 极化表面积: 127.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.45
• LOG S: -2.9
• 极化表面积: 131.15 Å^2
• 可自由旋转的化学键: 3