(1R,5R)-6-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 686656
• Molecular Formular: C16H27ClN4O2S
• Molecular Mass: 374.92918
• Monoisotopic Mass: 374.1543248
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1[C@H]2CN(S(=O)(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C16H27ClN4O2S/c1-3-4-5-15-18-14(16(17)19-15)11-20-8-12-6-7-13(20)10-21(9-12)24(2,22)23/h12-13H,3-11H2,1-2H3,(H,18,19)/t12-,13-/m1/s1
• InChIKey: DZOSROJTYBBFFF-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.318024
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.47797313
• LogD (pH = 7.4): 1.0332202
• Log P: 1.0485766
• Molar Refractivity: 95.8525 cm^3
• Polarizability: 38.333958 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.39
• LOG S: -2.97
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 5