(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 ID: 638175
• Molecular Formular: C17H18F3NO4
• Molecular Mass: 357.3243296
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: (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 Traditional name: (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
• Synonyms: (3aS*,10aS*)-2-(4,4,4-trifluorobutanoyl)-2,3,3a,4-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a(10H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.308556
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7853804
• LogD (pH = 7.4): -0.954827
• Log P: 2.001923
• Molar Refractivity: 81.5978 cm^3
• Polarizability: 30.978775 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.84
• LOG S: -4.23
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4