(2R,6R)-4-[(2,5-difluorophenyl)carbamoyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase ID: 819157
• Molecular Formular: C19H16F2N2O4
• Molecular Mass: 374.3381464
• Monoisotopic Mass: 374.10781344
• SMILES: [C@@]12([C@H](CN(C(=O)Nc3cc(ccc3F)F)C1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: Fc1ccc(c(c1)NC(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)F
• InChI: InChI=1S/C19H16F2N2O4/c20-11-5-6-14(21)15(7-11)22-18(26)23-8-13-12-3-1-2-4-16(12)27-10-19(13,9-23)17(24)25/h1-7,13H,8-10H2,(H,22,26)(H,24,25)/t13-,19-/m1/s1
• InChIKey: ODKWFKACMZCRTE-BFUOFWGJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6R)-4-[(2,5-difluorophenyl)carbamoyl]-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-[(2,5-difluorophenyl)carbamoyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• Synonyms: (3aR*,9bR*)-2-{[(2,5-difluorophenyl)amino]carbonyl}-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8041065
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8313114
• LogD (pH = 7.4): -0.73101705
• Log P: 2.5295417
• Molar Refractivity: 92.495 cm^3
• Polarizability: 34.38929 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.11
• LOG S: -4.58
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 2