(3S,7S)-5-(2-fluorobenzoyl)-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-3-carboxylic acid

• ChemBase编号: 694196
• 分子式: C20H18FNO4
• 平均质量: 355.3596232
• 单一同位素质量: 355.12198628
• SMILES: [C@@]12(CN(C(=O)c3c(F)cccc3)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: Fc1ccccc1C(=O)N1C[C@@H]2[C@](C1)(Cc1c(OC2)cccc1)C(=O)O
• InChI: InChI=1S/C20H18FNO4/c21-16-7-3-2-6-15(16)18(23)22-10-14-11-26-17-8-4-1-5-13(17)9-20(14,12-22)19(24)25/h1-8,14H,9-12H2,(H,24,25)/t14-,20+/m0/s1
• InChIKey: IPWSJALFKGOMDZ-VBKZILBWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-(2-fluorobenzoyl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-3-carboxylic acid
• IUPAC传统名: (3S,7S)-5-(2-fluorobenzoyl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-3-carboxylic acid
• 别名: (3aS*,10aS*)-2-(2-fluorobenzoyl)-2,3,3a,4-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a(10H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.949427
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1054385
• LogD (pH = 7.4): -0.523823
• Log P: 2.6635332
• 摩尔折射率: 92.4735 cm^3
• 极化性: 35.098118 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.49
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 2