(2R,6R)-4-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 849335
• 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(C1)C(=O)Cc1c(onc1C)C)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)Cc1c(C)noc1C
• InChI: InChI=1S/C19H20N2O5/c1-11-14(12(2)26-20-11)7-17(22)21-8-15-13-5-3-4-6-16(13)25-10-19(15,9-21)18(23)24/h3-6,15H,7-10H2,1-2H3,(H,23,24)/t15-,19-/m1/s1
• InChIKey: ZTJPERVUBWTVCN-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-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-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-2-[(3,5-dimethylisoxazol-4-yl)acetyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.227255
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.42808357
• LogD (pH = 7.4): -2.149457
• Log P: 0.8662557
• 摩尔折射率: 92.8355 cm^3
• 极化性: 35.185005 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: 2.0
• LOG S: -3.51
• 极化表面积: 92.87 Å^2
• 可自由旋转的化学键: 3