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

• ChemBase编号: 683679
• 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)c1cc(F)ccc1)c1c(OC2)c(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc2c1OC[C@]1([C@@H]2CN(C1)C(=O)c1cccc(c1)F)C(=O)O
• InChI: InChI=1S/C20H18FNO5/c1-26-16-7-3-6-14-15-9-22(18(23)12-4-2-5-13(21)8-12)10-20(15,19(24)25)11-27-17(14)16/h2-8,15H,9-11H2,1H3,(H,24,25)/t15-,20-/m1/s1
• InChIKey: QSRSEAKXBDCSIO-FOIQADDNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7496889
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.42483908
• LogD (pH = 7.4): -1.1091256
• Log P: 2.1756442
• 摩尔折射率: 94.2805 cm^3
• 极化性: 35.81784 Å^3
• 极化表面积: 76.07 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: 1
• Log P: 2.29
• LOG S: -3.86
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 3