(1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 610220
• Molecular Formular: C17H25N7O2
• Molecular Mass: 359.4261
• Monoisotopic Mass: 359.20697308
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)CCCn1nnnc1)Cc1c(onc1C)C
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1c(C)noc1C)CN(C2)CCCn1cnnn1
• InChI: InChI=1S/C17H25N7O2/c1-12-16(13(2)26-19-12)10-24-15-5-4-14(17(24)25)8-22(9-15)6-3-7-23-11-18-20-21-23/h11,14-15H,3-10H2,1-2H3/t14-,15+/m0/s1
• InChIKey: WXZGKAIVWBAXKI-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[3-(1,2,3,4-tetrazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-[(3,5-dimethylisoxazol-4-yl)methyl]-3-[3-(1H-tetrazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -3.1301546
• LogD (pH = 7.4): -1.3598481
• Log P: -0.3910643
• Molar Refractivity: 109.7596 cm^3
• Polarizability: 36.0326 Å^3
• Polar Surface Area: 93.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.23
• LOG S: -3.33
• Polar Surface Area: 93.18 Å^2
• Rotatable Bonds: 6