(2R,6R)-4-[(3,5-difluoro-4-methoxyphenyl)methyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 837541
• 分子式: C20H19F2NO4
• 平均质量: 375.3659664
• 单一同位素质量: 375.12821453
• SMILES: [C@]12([C@@H](c3c(OC1)cccc3)CN(C2)Cc1cc(c(c(c1)F)OC)F)C(=O)O
• Canonical SMILES: COc1c(F)cc(cc1F)CN1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C20H19F2NO4/c1-26-18-15(21)6-12(7-16(18)22)8-23-9-14-13-4-2-3-5-17(13)27-11-20(14,10-23)19(24)25/h2-7,14H,8-11H2,1H3,(H,24,25)/t14-,20-/m1/s1
• InChIKey: SQQYWXYDIWNTHW-JLTOFOAXSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[(3,5-difluoro-4-methoxyphenyl)methyl]-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-[(3,5-difluoro-4-methoxyphenyl)methyl]-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-difluoro-4-methoxybenzyl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8805094
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.23308921
• LogD (pH = 7.4): 0.19048773
• Log P: 0.23239857
• 摩尔折射率: 94.1678 cm^3
• 极化性: 36.01081 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.31
• LOG S: -6.83
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4