1-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase ID: 344828
• Molecular Formular: C15H17N5O3
• Molecular Mass: 315.32718
• Monoisotopic Mass: 315.13313943
• SMILES: [C@@]12([C@H](CN(C(=O)Cn3nnnc3)C1)c1c(OC2)cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)Cn1cnnn1)cccc3
• InChI: InChI=1S/C15H17N5O3/c21-8-15-7-19(14(22)6-20-10-16-17-18-20)5-12(15)11-3-1-2-4-13(11)23-9-15/h1-4,10,12,21H,5-9H2/t12-,15-/m1/s1
• InChIKey: SWCFSPQCWKBSTK-IUODEOHRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.977201
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0819842
• LogD (pH = 7.4): -1.081984
• Log P: -1.081984
• Molar Refractivity: 93.9634 cm^3
• Polarizability: 30.853487 Å^3
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.33
• LOG S: -3.09
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 3