(2R,6R)-4-[(3-methylpyridin-4-yl)methyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 367551
• 分子式: C19H20N2O3
• 平均质量: 324.3737
• 单一同位素质量: 324.14739251
• SMILES: [C@]12([C@@H](c3c(OC1)cccc3)CN(C2)Cc1c(cncc1)C)C(=O)O
• Canonical SMILES: Cc1cnccc1CN1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C19H20N2O3/c1-13-8-20-7-6-14(13)9-21-10-16-15-4-2-3-5-17(15)24-12-19(16,11-21)18(22)23/h2-8,16H,9-12H2,1H3,(H,22,23)/t16-,19-/m1/s1
• InChIKey: LEZUACJRVZGCEC-VQIMIIECSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0109024
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6155188
• LogD (pH = 7.4): -0.6031937
• Log P: -0.6020237
• 摩尔折射率: 90.1561 cm^3
• 极化性: 34.93094 Å^3
• 极化表面积: 62.66 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: 5
• 质子供体: 1
• Log P: 2.32
• LOG S: -4.32
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 3