(2R,6R)-4-(3-chloro-2-fluorobenzoyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 655155
• 分子式: C19H15ClFNO4
• 平均质量: 375.7781032
• 单一同位素质量: 375.06736387
• SMILES: [C@@]12([C@H](CN(C(=O)c3c(c(Cl)ccc3)F)C1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: O=C(c1cccc(c1F)Cl)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C19H15ClFNO4/c20-14-6-3-5-12(16(14)21)17(23)22-8-13-11-4-1-2-7-15(11)26-10-19(13,9-22)18(24)25/h1-7,13H,8-10H2,(H,24,25)/t13-,19-/m1/s1
• InChIKey: YLZNOEIQPBWRTN-BFUOFWGJSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-(3-chloro-2-fluorobenzoyl)-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-(3-chloro-2-fluorobenzoyl)-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-chloro-2-fluorobenzoyl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7415168
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1786637
• LogD (pH = 7.4): -0.35090816
• Log P: 2.93736
• 摩尔折射率: 92.6221 cm^3
• 极化性: 35.229206 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: 2.75
• LOG S: -4.29
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 2