[(2S,6S)-11-methoxy-4-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-6-yl]methanol

• ChemBase ID: 860899
• Molecular Formular: C19H25N3O3S
• Molecular Mass: 375.4851
• Monoisotopic Mass: 375.16166268
• SMILES: c1(c(nns1)C(C)C)CN1C[C@@]2([C@@H](c3c(OC2)cc(cc3)OC)C1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)Cc1snnc1C(C)C)ccc(c3)OC
• InChI: InChI=1S/C19H25N3O3S/c1-12(2)18-17(26-21-20-18)8-22-7-15-14-5-4-13(24-3)6-16(14)25-11-19(15,9-22)10-23/h4-6,12,15,23H,7-11H2,1-3H3/t15-,19-/m1/s1
• InChIKey: OYYOEJHRIJPMSJ-DNVCBOLYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,6S)-11-methoxy-4-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-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-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-11-methoxy-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• Synonyms: [(3aS*,9bS*)-2-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-7-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.978029
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.06510123
• LogD (pH = 7.4): 1.785397
• Log P: 2.299952
• Molar Refractivity: 101.6675 cm^3
• Polarizability: 39.01535 Å^3
• Polar Surface Area: 67.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.49
• LOG S: -3.06
• Polar Surface Area: 67.71 Å^2
• Rotatable Bonds: 5