(2R,6R)-4-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 349052
• 分子式: C19H20N2O5
• 平均质量: 356.3725
• 单一同位素质量: 356.13722175
• SMILES: [C@@]12([C@H](CN(C(=O)c3c(onc3CC)C)C1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: CCc1noc(c1C(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)C
• InChI: InChI=1S/C19H20N2O5/c1-3-14-16(11(2)26-20-14)17(22)21-8-13-12-6-4-5-7-15(12)25-10-19(13,9-21)18(23)24/h4-7,13H,3,8-10H2,1-2H3,(H,23,24)/t13-,19-/m1/s1
• InChIKey: JDUXWOVDBAQWHX-BFUOFWGJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.144568
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.21510257
• LogD (pH = 7.4): -1.4839296
• Log P: 1.5866262
• 摩尔折射率: 93.411 cm^3
• 极化性: 34.98681 Å^3
• 极化表面积: 92.87 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: 6
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.1
• 极化表面积: 92.87 Å^2
• 可自由旋转的化学键: 3