(2R,6R)-11-methoxy-4-[(6-methylpyridin-2-yl)methyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 697984
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: [C@]12([C@@H](c3c(OC1)cc(cc3)OC)CN(C2)Cc1nc(ccc1)C)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)Cc1cccc(n1)C)C(=O)O
• InChI: InChI=1S/C20H22N2O4/c1-13-4-3-5-14(21-13)9-22-10-17-16-7-6-15(25-2)8-18(16)26-12-20(17,11-22)19(23)24/h3-8,17H,9-12H2,1-2H3,(H,23,24)/t17-,20-/m1/s1
• InChIKey: BGJYXCJQQGEFHT-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-11-methoxy-4-[(6-methylpyridin-2-yl)methyl]-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)-11-methoxy-4-[(6-methylpyridin-2-yl)methyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-7-methoxy-2-[(6-methylpyridin-2-yl)methyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1165078
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0581111
• LogD (pH = 7.4): -1.0879086
• Log P: -1.0579334
• 摩尔折射率: 95.6474 cm^3
• 极化性: 37.4596 Å^3
• 极化表面积: 71.89 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: 1
• Log P: 2.12
• LOG S: -4.37
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 4