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

• ChemBase编号: 638175
• 分子式: C17H18F3NO4
• 平均质量: 357.3243296
• 单一同位素质量: 357.11879272
• SMILES: [C@@]12(CN(C(=O)CCC(F)(F)F)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(Cc1c(OC2)cccc1)C(=O)O)CCC(F)(F)F
• InChI: InChI=1S/C17H18F3NO4/c18-17(19,20)6-5-14(22)21-8-12-9-25-13-4-2-1-3-11(13)7-16(12,10-21)15(23)24/h1-4,12H,5-10H2,(H,23,24)/t12-,16+/m0/s1
• InChIKey: DAZQASAMXCAIMM-BLLLJJGKSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-(4,4,4-trifluorobutanoyl)-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-(4,4,4-trifluorobutanoyl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-3-carboxylic acid
• 别名: (3aS*,10aS*)-2-(4,4,4-trifluorobutanoyl)-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: 4.308556
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7853804
• LogD (pH = 7.4): -0.954827
• Log P: 2.001923
• 摩尔折射率: 81.5978 cm^3
• 极化性: 30.978775 Å^3
• 极化表面积: 66.84 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: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.23
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4