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

• ChemBase ID: 775433
• Molecular Formular: C17H21N3O2S
• Molecular Mass: 331.43254
• Monoisotopic Mass: 331.13544793
• SMILES: c1(sc(nn1)C(C)C)N1C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)c1nnc(s1)C(C)C)cccc3
• InChI: InChI=1S/C17H21N3O2S/c1-11(2)15-18-19-16(23-15)20-7-13-12-5-3-4-6-14(12)22-10-17(13,8-20)9-21/h3-6,11,13,21H,7-10H2,1-2H3/t13-,17-/m1/s1
• InChIKey: KTCXIHISUMAYBU-CXAGYDPISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.977225
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3540688
• LogD (pH = 7.4): 2.3540838
• Log P: 2.354084
• Molar Refractivity: 91.6618 cm^3
• Polarizability: 34.248585 Å^3
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.05
• LOG S: -3.37
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 3