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

• ChemBase编号: 551222
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: [C@@]12([C@H](CN(c3nc(ncc3CC)C)C1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: CCc1cnc(nc1N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)C
• InChI: InChI=1S/C19H21N3O3/c1-3-13-8-20-12(2)21-17(13)22-9-15-14-6-4-5-7-16(14)25-11-19(15,10-22)18(23)24/h4-8,15H,3,9-11H2,1-2H3,(H,23,24)/t15-,19-/m1/s1
• InChIKey: HFBWSIFQBXFDTK-DNVCBOLYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8244605
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2429941
• LogD (pH = 7.4): 0.16349617
• Log P: 1.3063965
• 摩尔折射率: 94.4021 cm^3
• 极化性: 35.43571 Å^3
• 极化表面积: 75.55 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: 2.85
• LOG S: -3.71
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 3