(1S,5R)-6-(cyclobutylmethyl)-3-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 421250
• Molecular Formular: C22H36N4
• Molecular Mass: 356.54804
• Monoisotopic Mass: 356.29399717
• SMILES: N1([C@H]2CN(Cc3nc([nH]c3)CC3CCCC3)C[C@@H](C1)CC2)CC1CCC1
• Canonical SMILES: C1CC(C1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1c[nH]c(n1)CC1CCCC1
• InChI: InChI=1S/C22H36N4/c1-2-5-17(4-1)10-22-23-11-20(24-22)15-25-12-19-8-9-21(16-25)26(14-19)13-18-6-3-7-18/h11,17-19,21H,1-10,12-16H2,(H,23,24)/t19-,21+/m0/s1
• InChIKey: SWRJCQHHXOSVCT-PZJWPPBQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(cyclobutylmethyl)-3-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(cyclobutylmethyl)-3-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-(cyclobutylmethyl)-3-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.259268
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6464597
• LogD (pH = 7.4): 1.9856563
• Log P: 3.5005958
• Molar Refractivity: 107.0648 cm^3
• Polarizability: 42.206512 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.99
• LOG S: -3.35
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 6