N-[(3S,4R)-4-ethoxyoxolan-3-yl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 469795
• 分子式: C11H15N3O5
• 平均质量: 269.2539
• 单一同位素质量: 269.1011706
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N[C@@H]1[C@H](COC1)OCC
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NC(=O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C11H15N3O5/c1-2-19-8-5-18-4-7(8)12-10(16)6-3-9(15)14-11(17)13-6/h3,7-8H,2,4-5H2,1H3,(H,12,16)(H2,13,14,15,17)/t7-,8-/m0/s1
• InChIKey: YZTOTEMXIULORM-YUMQZZPRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
• 别名: N-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.817777
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.6002717
• LogD (pH = 7.4): -1.6161629
• Log P: -1.6000649
• 摩尔折射率: 64.2005 cm^3
• 极化性: 24.517408 Å^3
• 极化表面积: 105.76 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: 5
• 质子供体: 3
• Log P: -1.93
• LOG S: -0.83
• 极化表面积: 113.28 Å^2
• 可自由旋转的化学键: 4