(3S,7S)-5-(3,4-difluorobenzoyl)-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-3-carboxylic acid

• ChemBase编号: 492906
• 分子式: C20H17F2NO4
• 平均质量: 373.3500864
• 单一同位素质量: 373.11256447
• SMILES: [C@@]12(CN(C(=O)c3cc(c(cc3)F)F)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2COc2c(C1)cccc2)C(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C20H17F2NO4/c21-15-6-5-12(7-16(15)22)18(24)23-9-14-10-27-17-4-2-1-3-13(17)8-20(14,11-23)19(25)26/h1-7,14H,8-11H2,(H,25,26)/t14-,20+/m0/s1
• InChIKey: RSWFFVVCDUZFRN-VBKZILBWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-(3,4-difluorobenzoyl)-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-(3,4-difluorobenzoyl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-3-carboxylic acid
• 别名: (3aS*,10aS*)-2-(3,4-difluorobenzoyl)-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: 3.8437529
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1462775
• LogD (pH = 7.4): -0.43551013
• Log P: 2.8062353
• 摩尔折射率: 92.6899 cm^3
• 极化性: 34.850414 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: 2.75
• LOG S: -4.27
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 2