(2R,6R)-4-(5-hydroxypyrazine-2-carbonyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 718119
• 分子式: C17H15N3O5
• 平均质量: 341.3181
• 单一同位素质量: 341.1011706
• SMILES: [C@@]12([C@H](CN(C1)C(=O)c1ncc(nc1)O)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: Oc1cnc(cn1)C(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C17H15N3O5/c21-14-6-18-12(5-19-14)15(22)20-7-11-10-3-1-2-4-13(10)25-9-17(11,8-20)16(23)24/h1-6,11H,7-9H2,(H,19,21)(H,23,24)/t11-,17-/m1/s1
• InChIKey: UNYYBIIAMDIAFH-PIGZYNQJSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-(5-hydroxypyrazine-2-carbonyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• IUPAC传统名: (2R,6R)-4-(5-hydroxypyrazine-2-carbonyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-2-[(5-hydroxypyrazin-2-yl)carbonyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2229078
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.8237635
• LogD (pH = 7.4): -3.0114756
• Log P: 0.4320111
• 摩尔折射率: 85.2095 cm^3
• 极化性: 32.488842 Å^3
• 极化表面积: 112.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.31
• LOG S: -3.26
• 极化表面积: 112.85 Å^2
• 可自由旋转的化学键: 2