1-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase ID: 586642
• Molecular Formular: C16H23N7O2
• Molecular Mass: 345.39952
• Monoisotopic Mass: 345.19132301
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(C(=O)Cn3nnnc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C)Cn1cnnn1
• InChI: InChI=1S/C16H23N7O2/c1-11-15(12(2)25-18-11)8-21-5-13-3-4-14(7-21)23(6-13)16(24)9-22-10-17-19-20-22/h10,13-14H,3-9H2,1-2H3/t13-,14+/m0/s1
• InChIKey: FBTQHDHZVACDJD-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(1,2,3,4-tetrazol-1-yl)ethanone
• Synonyms: (1S*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-6-(1H-tetrazol-1-ylacetyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -3.1567132
• LogD (pH = 7.4): -1.3928064
• Log P: -0.69173974
• Molar Refractivity: 104.9021 cm^3
• Polarizability: 34.279915 Å^3
• Polar Surface Area: 93.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.02
• LOG S: -3.05
• Polar Surface Area: 93.18 Å^2
• Rotatable Bonds: 4