(2R,6R)-10-methoxy-4-(pyridin-3-ylmethyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 532784
• 分子式: C19H20N2O4
• 平均质量: 340.3731
• 单一同位素质量: 340.14230713
• SMILES: [C@]12([C@@H](c3c(OC1)c(OC)ccc3)CN(C2)Cc1cnccc1)C(=O)O
• Canonical SMILES: COc1cccc2c1OC[C@]1([C@@H]2CN(C1)Cc1cccnc1)C(=O)O
• InChI: InChI=1S/C19H20N2O4/c1-24-16-6-2-5-14-15-10-21(9-13-4-3-7-20-8-13)11-19(15,18(22)23)12-25-17(14)16/h2-8,15H,9-12H2,1H3,(H,22,23)/t15-,19-/m1/s1
• InChIKey: GZFHWEFASZTAGV-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-10-methoxy-4-(pyridin-3-ylmethyl)-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)-10-methoxy-4-(pyridin-3-ylmethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-6-methoxy-2-(pyridin-3-ylmethyl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.595008
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2732835
• LogD (pH = 7.4): -1.2821115
• Log P: -1.2723083
• 摩尔折射率: 91.5781 cm^3
• 极化性: 35.6979 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: 1.68
• LOG S: -3.89
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 4