(1S,6R)-3-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-3,9-diazabicyclo[4.2.1]nonane

• ChemBase ID: 726505
• Molecular Formular: C16H21N5
• Molecular Mass: 283.37144
• Monoisotopic Mass: 283.1796957
• SMILES: n1(ncnc1)c1ccc(CN2C[C@H]3N[C@@H](CC2)CC3)cc1
• Canonical SMILES: c1ncn(n1)c1ccc(cc1)CN1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C16H21N5/c1-5-16(21-12-17-11-18-21)6-2-13(1)9-20-8-7-14-3-4-15(10-20)19-14/h1-2,5-6,11-12,14-15,19H,3-4,7-10H2/t14-,15+/m1/s1
• InChIKey: KFOCOWLTHNBCSY-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-3-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-3,9-diazabicyclo[4.2.1]nonane
• IUPAC Traditional name: (1S,6R)-3-{[4-(1,2,4-triazol-1-yl)phenyl]methyl}-3,9-diazabicyclo[4.2.1]nonane
• Synonyms: (1S*,6R*)-3-[4-(1H-1,2,4-triazol-1-yl)benzyl]-3,9-diazabicyclo[4.2.1]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0217326
• LogD (pH = 7.4): -1.7873213
• Log P: 1.3633044
• Molar Refractivity: 84.6387 cm^3
• Polarizability: 32.86021 Å^3
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.74
• LOG S: -1.75
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 3