[(2S,6S)-4-[5-(ethylsulfanyl)thiophene-2-carbonyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-6-yl]methanol

• ChemBase ID: 690107
• Molecular Formular: C19H21NO3S2
• Molecular Mass: 375.50494
• Monoisotopic Mass: 375.09628554
• SMILES: N1(C(=O)c2sc(cc2)SCC)C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: CCSc1ccc(s1)C(=O)N1C[C@H]2[C@](C1)(CO)COc1c2cccc1
• InChI: InChI=1S/C19H21NO3S2/c1-2-24-17-8-7-16(25-17)18(22)20-9-14-13-5-3-4-6-15(13)23-12-19(14,10-20)11-21/h3-8,14,21H,2,9-12H2,1H3/t14-,19-/m1/s1
• InChIKey: ICTULQPBXZVBLC-AUUYWEPGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,6S)-4-[5-(ethylsulfanyl)thiophene-2-carbonyl]-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-[5-(ethylsulfanyl)thiophene-2-carbonyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• Synonyms: [(3aS*,9bS*)-2-{[5-(ethylthio)-2-thienyl]carbonyl}-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.977185
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6782742
• LogD (pH = 7.4): 2.6782742
• Log P: 2.6782742
• Molar Refractivity: 101.2649 cm^3
• Polarizability: 39.07255 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.42
• LOG S: -4.86
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4