(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 ID: 683679
• Molecular Formular: C20H18FNO5
• Molecular Mass: 371.3590232
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: (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 Traditional name: (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
• Synonyms: (3aR*,9bR*)-2-(3-fluorobenzoyl)-6-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7496889
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.42483908
• LogD (pH = 7.4): -1.1091256
• Log P: 2.1756442
• Molar Refractivity: 94.2805 cm^3
• Polarizability: 35.81784 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.29
• LOG S: -3.86
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 3