(2R,6R)-4-(dimethyl-1,2-oxazole-4-carbonyl)-10-methoxy-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 612760
• 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(onc3C)C)C1)c1c(OC2)c(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc2c1OC[C@]1([C@@H]2CN(C1)C(=O)c1c(C)noc1C)C(=O)O
• InChI: InChI=1S/C19H20N2O6/c1-10-15(11(2)27-20-10)17(22)21-7-13-12-5-4-6-14(25-3)16(12)26-9-19(13,8-21)18(23)24/h4-6,13H,7-9H2,1-3H3,(H,23,24)/t13-,19-/m1/s1
• InChIKey: YTOJCDPUVYEJGT-BFUOFWGJSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-(dimethyl-1,2-oxazole-4-carbonyl)-10-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-1,2-oxazole-4-carbonyl)-10-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-[(3,5-dimethylisoxazol-4-yl)carbonyl]-6-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9985878
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.78286046
• LogD (pH = 7.4): -2.4317157
• Log P: 0.72841907
• 摩尔折射率: 95.2473 cm^3
• 极化性: 35.71403 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: 0.82
• LOG S: -2.62
• 极化表面积: 102.1 Å^2
• 可自由旋转的化学键: 3