(2R,6R)-4-(5-hydroxypyrazine-2-carbonyl)-10-methoxy-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 401336
• 分子式: C18H17N3O6
• 平均质量: 371.34408
• 单一同位素质量: 371.11173528
• SMILES: [C@@]12([C@H](CN(C1)C(=O)c1ncc(nc1)O)c1c(OC2)c(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc2c1OC[C@]1([C@@H]2CN(C1)C(=O)c1cnc(cn1)O)C(=O)O
• InChI: InChI=1S/C18H17N3O6/c1-26-13-4-2-3-10-11-7-21(16(23)12-5-20-14(22)6-19-12)8-18(11,17(24)25)9-27-15(10)13/h2-6,11H,7-9H2,1H3,(H,20,22)(H,24,25)/t11-,18-/m1/s1
• InChIKey: FGGSMDSNMQVWGB-ADLMAVQZSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-(5-hydroxypyrazine-2-carbonyl)-10-methoxy-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)-10-methoxy-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]-6-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1660883
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.034771
• LogD (pH = 7.4): -3.1790411
• Log P: 0.27433985
• 摩尔折射率: 91.6727 cm^3
• 极化性: 35.044273 Å^3
• 极化表面积: 122.08 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: 8
• 质子供体: 2
• Log P: 0.13
• LOG S: -3.33
• 极化表面积: 122.08 Å^2
• 可自由旋转的化学键: 3