1-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-one

• ChemBase ID: 624889
• Molecular Formular: C17H21N5O3
• Molecular Mass: 343.38034
• Monoisotopic Mass: 343.16443956
• SMILES: C12([C@H](C[C@H]1O)O)CCN(C(=O)Cc1ccc(n3nnnc3)cc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)[C@H](O)C[C@@H]2O)Cc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C17H21N5O3/c23-14-10-15(24)17(14)5-7-21(8-6-17)16(25)9-12-1-3-13(4-2-12)22-11-18-19-20-22/h1-4,11,14-15,23-24H,5-10H2/t14-,15+
• InChIKey: WLUGGOBLHGJZFO-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-2-[4-(1,2,3,4-tetrazol-1-yl)phenyl]ethanone
• Synonyms: (1R*,3S*)-7-{[4-(1H-tetrazol-1-yl)phenyl]acetyl}-7-azaspiro[3.5]nonane-1,3-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.381698
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.8273132
• LogD (pH = 7.4): -0.8273131
• Log P: -0.82731307
• Molar Refractivity: 92.868 cm^3
• Polarizability: 35.1026 Å^3
• Polar Surface Area: 104.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.41
• LOG S: -2.66
• Polar Surface Area: 104.37 Å^2
• Rotatable Bonds: 3