1-[(2S,6S)-6-(hydroxymethyl)-11-methoxy-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase ID: 331025
• Molecular Formular: C19H24N4O4
• Molecular Mass: 372.41826
• Monoisotopic Mass: 372.17975527
• SMILES: [C@@]12([C@@H](c3c(OC2)cc(cc3)OC)CN(C1)C(=O)CCCn1ncnc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)CCCn1cncn1)ccc(c3)OC
• InChI: InChI=1S/C19H24N4O4/c1-26-14-4-5-15-16-8-22(9-19(16,10-24)11-27-17(15)7-14)18(25)3-2-6-23-13-20-12-21-23/h4-5,7,12-13,16,24H,2-3,6,8-11H2,1H3/t16-,19-/m1/s1
• InChIKey: GYUZMIJBUHGSCQ-VQIMIIECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2S,6S)-6-(hydroxymethyl)-11-methoxy-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-[(2S,6S)-6-(hydroxymethyl)-11-methoxy-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• Synonyms: [(3aS*,9bS*)-7-methoxy-2-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.977202
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.3523522
• LogD (pH = 7.4): -0.35210994
• Log P: -0.35210684
• Molar Refractivity: 110.4819 cm^3
• Polarizability: 37.883305 Å^3
• Polar Surface Area: 89.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.24
• LOG S: -3.43
• Polar Surface Area: 89.71 Å^2
• Rotatable Bonds: 6