(2R,6R)-4-(2-hydroxypyridine-3-carbonyl)-11-methoxy-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 337359
• 分子式: C19H18N2O6
• 平均质量: 370.35602
• 单一同位素质量: 370.11648631
• SMILES: [C@@]12([C@H](CN(C(=O)c3c(nccc3)O)C1)c1c(OC2)cc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)C(=O)c1cccnc1O)C(=O)O
• InChI: InChI=1S/C19H18N2O6/c1-26-11-4-5-12-14-8-21(17(23)13-3-2-6-20-16(13)22)9-19(14,18(24)25)10-27-15(12)7-11/h2-7,14H,8-10H2,1H3,(H,20,22)(H,24,25)/t14-,19-/m1/s1
• InChIKey: PTADQGZFQUMXEM-AUUYWEPGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-(2-hydroxypyridine-3-carbonyl)-11-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-(2-hydroxypyridine-3-carbonyl)-11-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-[(2-hydroxypyridin-3-yl)carbonyl]-7-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3828282
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.3524645
• LogD (pH = 7.4): -1.6532382
• Log P: 1.7561619
• 摩尔折射率: 94.2016 cm^3
• 极化性: 35.8773 Å^3
• 极化表面积: 109.19 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: 2
• Log P: 0.22
• LOG S: -3.4
• 极化表面积: 109.19 Å^2
• 可自由旋转的化学键: 3