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

• ChemBase编号: 680758
• 分子式: C20H20FNO3
• 平均质量: 341.3761032
• 单一同位素质量: 341.14272173
• SMILES: [C@]12([C@@H](c3c(OC1)cccc3)CN(C2)Cc1c(cc(cc1)F)C)C(=O)O
• Canonical SMILES: Fc1ccc(c(c1)C)CN1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C20H20FNO3/c1-13-8-15(21)7-6-14(13)9-22-10-17-16-4-2-3-5-18(16)25-12-20(17,11-22)19(23)24/h2-8,17H,9-12H2,1H3,(H,23,24)/t17-,20-/m1/s1
• InChIKey: DXPAEHLQOYBVLY-YLJYHZDGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2710247
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7577938
• LogD (pH = 7.4): 0.7565382
• Log P: 0.75915027
• 摩尔折射率: 92.5294 cm^3
• 极化性: 35.496643 Å^3
• 极化表面积: 49.77 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: 4
• 质子供体: 1
• Log P: 3.87
• LOG S: -7.06
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3