N-[(3S,4R)-4-ethoxyoxolan-3-yl]-5-hydroxypyrazine-2-carboxamide

• ChemBase编号: 622862
• 分子式: C11H15N3O4
• 平均质量: 253.2545
• 单一同位素质量: 253.10625598
• SMILES: C(=O)(c1ncc(nc1)O)N[C@@H]1[C@H](COC1)OCC
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NC(=O)c1cnc(cn1)O
• InChI: InChI=1S/C11H15N3O4/c1-2-18-9-6-17-5-8(9)14-11(16)7-3-13-10(15)4-12-7/h3-4,8-9H,2,5-6H2,1H3,(H,13,15)(H,14,16)/t8-,9-/m0/s1
• InChIKey: NBJIGXRXAYTHLW-IUCAKERBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-5-hydroxypyrazine-2-carboxamide
• IUPAC传统名: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-5-hydroxypyrazine-2-carboxamide
• 别名: N-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]-5-hydroxypyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.705827
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5002006
• LogD (pH = 7.4): -0.5022849
• Log P: -0.500174
• 摩尔折射率: 61.8487 cm^3
• 极化性: 23.833715 Å^3
• 极化表面积: 93.57 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: -0.98
• LOG S: -1.52
• 极化表面积: 93.57 Å^2
• 可自由旋转的化学键: 4