(2R,6R)-4-[(3-fluorophenyl)methyl]-10-methoxy-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 705961
• 分子式: C20H20FNO4
• 平均质量: 357.3755032
• 单一同位素质量: 357.13763635
• SMILES: [C@]12([C@@H](c3c(OC1)c(OC)ccc3)CN(C2)Cc1cc(F)ccc1)C(=O)O
• Canonical SMILES: COc1cccc2c1OC[C@]1([C@@H]2CN(C1)Cc1cccc(c1)F)C(=O)O
• InChI: InChI=1S/C20H20FNO4/c1-25-17-7-3-6-15-16-10-22(9-13-4-2-5-14(21)8-13)11-20(16,19(23)24)12-26-18(15)17/h2-8,16H,9-12H2,1H3,(H,23,24)/t16-,20-/m1/s1
• InChIKey: UTXPDZFPPUZUBK-OXQOHEQNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[(3-fluorophenyl)methyl]-10-methoxy-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-fluorophenyl)methyl]-10-methoxy-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-fluorobenzyl)-6-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0826888
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.088213734
• LogD (pH = 7.4): 0.07768142
• Log P: 0.08882103
• 摩尔折射率: 93.9514 cm^3
• 极化性: 36.27513 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: 3.23
• LOG S: -6.63
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4