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

• ChemBase ID: 756141
• Molecular Formular: C17H31N5O2S
• Molecular Mass: 369.52534
• Monoisotopic Mass: 369.21984626
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3nc([nH]c3)CCCC)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C17H31N5O2S/c1-4-5-6-17-18-9-15(19-17)12-21-10-14-7-8-16(21)13-22(11-14)25(23,24)20(2)3/h9,14,16H,4-8,10-13H2,1-3H3,(H,18,19)/t14-,16-/m1/s1
• InChIKey: OPPOMJUWHBWNSM-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.286492
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5213111
• LogD (pH = 7.4): 0.61309594
• Log P: 0.720819
• Molar Refractivity: 99.6147 cm^3
• Polarizability: 39.76292 Å^3
• Polar Surface Area: 72.54 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: -0.25
• LOG S: -1.98
• Polar Surface Area: 72.54 Å^2
• Rotatable Bonds: 5