(2R,6R)-11-methoxy-4-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 389390
• 分子式: C19H20N2O6
• 平均质量: 372.3719
• 单一同位素质量: 372.13213637
• SMILES: [C@@]12([C@@H](c3c(OC2)cc(cc3)OC)CN(C1)C(=O)Cc1onc(c1)C)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)C(=O)Cc1onc(c1)C)C(=O)O
• InChI: InChI=1S/C19H20N2O6/c1-11-5-13(27-20-11)7-17(22)21-8-15-14-4-3-12(25-2)6-16(14)26-10-19(15,9-21)18(23)24/h3-6,15H,7-10H2,1-2H3,(H,23,24)/t15-,19-/m1/s1
• InChIKey: JRNLFCXPAKBHNI-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-11-methoxy-4-[2-(3-methyl-1,2-oxazol-5-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)-11-methoxy-4-[2-(3-methyl-1,2-oxazol-5-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*)-7-methoxy-2-[(3-methylisoxazol-5-yl)acetyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.929814
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1482208
• LogD (pH = 7.4): -2.7690563
• Log P: 0.42902425
• 摩尔折射率: 94.0265 cm^3
• 极化性: 35.98198 Å^3
• 极化表面积: 102.1 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: 7
• 质子供体: 1
• Log P: 1.34
• LOG S: -3.06
• 极化表面积: 102.1 Å^2
• 可自由旋转的化学键: 4