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

• ChemBase编号: 585030
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: [C@]12([C@@H](c3c(OC1)cccc3)CN(C2)Cc1ncc(cc1)CC)C(=O)O
• Canonical SMILES: CCc1ccc(nc1)CN1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C20H22N2O3/c1-2-14-7-8-15(21-9-14)10-22-11-17-16-5-3-4-6-18(16)25-13-20(17,12-22)19(23)24/h3-9,17H,2,10-13H2,1H3,(H,23,24)/t17-,20-/m1/s1
• InChIKey: VQSJKDJAQZLDII-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[(5-ethylpyridin-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-[(5-ethylpyridin-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-[(5-ethylpyridin-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: 3.0287943
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.073322795
• LogD (pH = 7.4): -0.10246934
• Log P: -0.073342614
• 摩尔折射率: 94.2349 cm^3
• 极化性: 36.77124 Å^3
• 极化表面积: 62.66 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: 5
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.87
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4