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

• ChemBase编号: 833943
• 分子式: C20H18FNO5
• 平均质量: 371.3590232
• 单一同位素质量: 371.1169009
• SMILES: [C@@]12([C@H](CN(C1)C(=O)Cc1cc(c(cc1)O)F)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)Cc1ccc(c(c1)F)O
• InChI: InChI=1S/C20H18FNO5/c21-15-7-12(5-6-16(15)23)8-18(24)22-9-14-13-3-1-2-4-17(13)27-11-20(14,10-22)19(25)26/h1-7,14,23H,8-11H2,(H,25,26)/t14-,20-/m1/s1
• InChIKey: DAFNIMGADHFYPJ-JLTOFOAXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8911312
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3951484
• LogD (pH = 7.4): -1.2486782
• Log P: 2.0099154
• 摩尔折射率: 93.8496 cm^3
• 极化性: 35.953213 Å^3
• 极化表面积: 87.07 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: 5
• 质子供体: 2
• Log P: 2.71
• LOG S: -3.64
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 3