1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase ID: 471528
• Molecular Formular: C17H27N5O2
• Molecular Mass: 333.42858
• Monoisotopic Mass: 333.21647513
• SMILES: N1(C(=O)CCn2ncnc2)[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)CCn1cncn1
• InChI: InChI=1S/C17H27N5O2/c23-17(3-6-21-13-18-12-19-21)22-10-14-1-2-16(22)11-20(9-14)15-4-7-24-8-5-15/h12-16H,1-11H2/t14-,16+/m0/s1
• InChIKey: PGWWQDVUGFRDNC-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
• Synonyms: (1S*,5R*)-3-(tetrahydro-2H-pyran-4-yl)-6-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.9395118
• LogD (pH = 7.4): -2.661955
• Log P: -0.5516164
• Molar Refractivity: 102.8821 cm^3
• Polarizability: 35.146603 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.51
• LOG S: -2.92
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 4