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

• ChemBase编号: 849257
• 分子式: C19H20N2O5
• 平均质量: 356.3725
• 单一同位素质量: 356.13722175
• SMILES: [C@]12([C@@H](c3c(OC1)cccc3)CN(C2)Cc1ncc(c(c1)O)OC)C(=O)O
• Canonical SMILES: COc1cnc(cc1O)CN1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C19H20N2O5/c1-25-17-7-20-12(6-15(17)22)8-21-9-14-13-4-2-3-5-16(13)26-11-19(14,10-21)18(23)24/h2-7,14H,8-11H2,1H3,(H,20,22)(H,23,24)/t14-,19-/m1/s1
• InChIKey: ZHDQQMRCDNSRRY-AUUYWEPGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[(4-hydroxy-5-methoxypyridin-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)-4-[(4-hydroxy-5-methoxypyridin-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*)-2-[(4-hydroxy-5-methoxypyridin-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: 2.5588157
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.4908439
• LogD (pH = 7.4): -1.7479377
• Log P: -1.4883382
• 摩尔折射率: 93.0368 cm^3
• 极化性: 36.329575 Å^3
• 极化表面积: 92.12 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: 7
• 质子供体: 2
• Log P: -0.03
• LOG S: -3.84
• 极化表面积: 92.12 Å^2
• 可自由旋转的化学键: 4