(2R,6R)-4-(2,5-difluorobenzoyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 524290
• 分子式: C19H15F2NO4
• 平均质量: 359.3235064
• 单一同位素质量: 359.09691441
• SMILES: [C@@]12([C@H](CN(C(=O)c3c(ccc(c3)F)F)C1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: Fc1ccc(c(c1)C(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)F
• InChI: InChI=1S/C19H15F2NO4/c20-11-5-6-15(21)13(7-11)17(23)22-8-14-12-3-1-2-4-16(12)26-10-19(14,9-22)18(24)25/h1-7,14H,8-10H2,(H,24,25)/t14-,19-/m1/s1
• InChIKey: BMAPRQDOVFFPMK-AUUYWEPGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7404594
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.71629965
• LogD (pH = 7.4): -0.812701
• Log P: 2.4760172
• 摩尔折射率: 88.0337 cm^3
• 极化性: 33.034073 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.67
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 2