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

• ChemBase编号: 794486
• 分子式: C20H18FNO4
• 平均质量: 355.3596232
• 单一同位素质量: 355.12198628
• SMILES: [C@@]12([C@H](CN(C(=O)c3c(ccc(c3)F)C)C1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: Fc1ccc(c(c1)C(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)C
• InChI: InChI=1S/C20H18FNO4/c1-12-6-7-13(21)8-15(12)18(23)22-9-16-14-4-2-3-5-17(14)26-11-20(16,10-22)19(24)25/h2-8,16H,9-11H2,1H3,(H,24,25)/t16-,20-/m1/s1
• InChIKey: SPOCRVAKXLMGEK-OXQOHEQNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9226587
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2628679
• LogD (pH = 7.4): -0.35500395
• Log P: 2.8467367
• 摩尔折射率: 92.8585 cm^3
• 极化性: 35.023117 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: 2.93
• LOG S: -4.29
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 2