(2R,6R)-4-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-11-methoxy-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 772223
• 分子式: C20H22N2O6
• 平均质量: 386.39848
• 单一同位素质量: 386.14778643
• SMILES: [C@]12([C@@H](c3c(OC1)cc(cc3)OC)CN(C2)Cc1ncc(c(c1)O)OC)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)Cc1ncc(c(c1)O)OC)C(=O)O
• InChI: InChI=1S/C20H22N2O6/c1-26-13-3-4-14-15-9-22(8-12-5-16(23)18(27-2)7-21-12)10-20(15,19(24)25)11-28-17(14)6-13/h3-7,15H,8-11H2,1-2H3,(H,21,23)(H,24,25)/t15-,20-/m1/s1
• InChIKey: SGBGFDQWZOYZIK-FOIQADDNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-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-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-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-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-7-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.4728234
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.6486719
• LogD (pH = 7.4): -1.9353418
• Log P: -1.6453536
• 摩尔折射率: 99.5 cm^3
• 极化性: 38.87146 Å^3
• 极化表面积: 101.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: -0.23
• LOG S: -3.89
• 极化表面积: 101.35 Å^2
• 可自由旋转的化学键: 5