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

• ChemBase ID: 756113
• Molecular Formular: C19H30N6
• Molecular Mass: 342.4817
• Monoisotopic Mass: 342.25319499
• SMILES: N1(Cc2n(ccn2)CCC)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: CCCn1ccnc1CN1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C19H30N6/c1-3-7-24-8-6-20-19(24)13-25-10-16-4-5-17(25)11-23(9-16)12-18-15(2)21-14-22-18/h6,8,14,16-17H,3-5,7,9-13H2,1-2H3,(H,21,22)/t16-,17+/m0/s1
• InChIKey: PEVLLGPGVKOJJC-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-[(1-propyl-1H-imidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-6-[(1-propylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-[(1-propyl-1H-imidazol-2-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): -2.438896
• LogD (pH = 7.4): 0.36672303
• Log P: 1.0469255
• Molar Refractivity: 100.9597 cm^3
• Polarizability: 38.9265 Å^3
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.19
• LOG S: -1.71
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 6