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

• ChemBase ID: 520775
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: c1(n(cnn1)C(C)C)CN1C[C@@]2([C@@H](c3c(OC2)cc(cc3)OC)C1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)Cc1nncn1C(C)C)ccc(c3)OC
• InChI: InChI=1S/C19H26N4O3/c1-13(2)23-12-20-21-18(23)8-22-7-16-15-5-4-14(25-3)6-17(15)26-11-19(16,9-22)10-24/h4-6,12-13,16,24H,7-11H2,1-3H3/t16-,19-/m1/s1
• InChIKey: JBDSNHXXXQWZAE-VQIMIIECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,6S)-11-methoxy-4-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-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-1,2,4-triazol-3-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-4H-1,2,4-triazol-3-yl)methyl]-7-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.978027
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2406671
• LogD (pH = 7.4): 0.070172705
• Log P: 0.19518656
• Molar Refractivity: 100.3546 cm^3
• Polarizability: 38.010372 Å^3
• Polar Surface Area: 72.64 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: 1.38
• LOG S: -1.98
• Polar Surface Area: 72.64 Å^2
• Rotatable Bonds: 5