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

• ChemBase ID: 694194
• Molecular Formular: C17H26N6
• Molecular Mass: 314.42854
• Monoisotopic Mass: 314.22189486
• SMILES: N1(Cc2n(ccn2)C)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: Cc1nc[nH]c1CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1nccn1C
• InChI: InChI=1S/C17H26N6/c1-13-16(20-12-19-13)10-22-7-14-3-4-15(9-22)23(8-14)11-17-18-5-6-21(17)2/h5-6,12,14-15H,3-4,7-11H2,1-2H3,(H,19,20)/t14-,15+/m0/s1
• InChIKey: NEAZJUFCYXFEPJ-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.055654
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.3452592
• LogD (pH = 7.4): -0.5271914
• Log P: 0.1675952
• Molar Refractivity: 91.6871 cm^3
• Polarizability: 35.24194 Å^3
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.13
• LOG S: -1.91
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 4