(1S,5R)-6-(cyclobutylmethyl)-3-(1H-imidazol-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 834034
• Molecular Formular: C16H26N4
• Molecular Mass: 274.40444
• Monoisotopic Mass: 274.21574685
• SMILES: N1([C@H]2CN(Cc3ncc[nH]3)C[C@@H](C1)CC2)CC1CCC1
• Canonical SMILES: C1CC(C1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]ccn1
• InChI: InChI=1S/C16H26N4/c1-2-13(3-1)9-20-10-14-4-5-15(20)11-19(8-14)12-16-17-6-7-18-16/h6-7,13-15H,1-5,8-12H2,(H,17,18)/t14-,15+/m0/s1
• InChIKey: OIGYKESVECEBQR-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(cyclobutylmethyl)-3-(1H-imidazol-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(cyclobutylmethyl)-3-(1H-imidazol-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-(cyclobutylmethyl)-3-(1H-imidazol-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618531
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.246979
• LogD (pH = 7.4): 0.053062156
• Log P: 1.5116907
• Molar Refractivity: 81.297 cm^3
• Polarizability: 31.953897 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.79
• LOG S: -1.72
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 4