[(2S,6S)-4-(2-chloro-6-fluoro-3-methylbenzoyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-6-yl]methanol

• ChemBase ID: 328521
• Molecular Formular: C20H19ClFNO3
• Molecular Mass: 375.8211632
• Monoisotopic Mass: 375.10374937
• SMILES: N1(C(=O)c2c(c(ccc2F)C)Cl)C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)c1c(F)ccc(c1Cl)C)cccc3
• InChI: InChI=1S/C20H19ClFNO3/c1-12-6-7-15(22)17(18(12)21)19(25)23-8-14-13-4-2-3-5-16(13)26-11-20(14,9-23)10-24/h2-7,14,24H,8-11H2,1H3/t14-,20-/m1/s1
• InChIKey: MHFDAFMURDUJGF-JLTOFOAXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,6S)-4-(2-chloro-6-fluoro-3-methylbenzoyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• IUPAC Traditional name: [(2S,6S)-4-(2-chloro-6-fluoro-3-methylbenzoyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• Synonyms: [(3aS*,9bS*)-2-(2-chloro-6-fluoro-3-methylbenzoyl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.977186
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9783177
• LogD (pH = 7.4): 2.9783177
• Log P: 2.9783177
• Molar Refractivity: 97.7208 cm^3
• Polarizability: 37.016605 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.46
• LOG S: -4.04
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2