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

• ChemBase编号: 712123
• 分子式: C19H20N2O6
• 平均质量: 372.3719
• 单一同位素质量: 372.13213637
• SMILES: [C@@]12([C@H](CN(C(=O)c3c(nc(o3)C)C)C1)c1c(OC2)cc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)C(=O)c1oc(nc1C)C)C(=O)O
• InChI: InChI=1S/C19H20N2O6/c1-10-16(27-11(2)20-10)17(22)21-7-14-13-5-4-12(25-3)6-15(13)26-9-19(14,8-21)18(23)24/h4-6,14H,7-9H2,1-3H3,(H,23,24)/t14-,19-/m1/s1
• InChIKey: HPMHSCBVFJITHK-AUUYWEPGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-(dimethyl-1,3-oxazole-5-carbonyl)-11-methoxy-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-(dimethyl-1,3-oxazole-5-carbonyl)-11-methoxy-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-2-[(2,4-dimethyl-1,3-oxazol-5-yl)carbonyl]-7-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0089717
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3516473
• LogD (pH = 7.4): -3.0046592
• Log P: 0.14926957
• 摩尔折射率: 93.6832 cm^3
• 极化性: 35.715645 Å^3
• 极化表面积: 102.1 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: 7
• 质子供体: 1
• Log P: 0.06
• LOG S: -3.28
• 极化表面积: 102.1 Å^2
• 可自由旋转的化学键: 3