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

• ChemBase ID: 701017
• Molecular Formular: C19H19N5O2
• Molecular Mass: 349.38646
• Monoisotopic Mass: 349.15387487
• SMILES: c1(n(nnn1)c1ccccc1)N1C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)c1nnnn1c1ccccc1)cccc3
• InChI: InChI=1S/C19H19N5O2/c25-12-19-11-23(10-16(19)15-8-4-5-9-17(15)26-13-19)18-20-21-22-24(18)14-6-2-1-3-7-14/h1-9,16,25H,10-13H2/t16-,19-/m1/s1
• InChIKey: GCFZWSAACKOSIG-VQIMIIECSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.977199
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.2498753
• LogD (pH = 7.4): 2.2498755
• Log P: 2.2498755
• Molar Refractivity: 99.6234 cm^3
• Polarizability: 37.19692 Å^3
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.22
• LOG S: -3.64
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 3