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

• ChemBase ID: 609936
• Molecular Formular: C19H26N4
• Molecular Mass: 310.43654
• Monoisotopic Mass: 310.21574685
• SMILES: N1([C@@H]2CN(C[C@H](C1)CC2)Cc1ccccc1)Cc1nc([nH]c1)C
• Canonical SMILES: Cc1[nH]cc(n1)CN1C[C@@H]2CC[C@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C19H26N4/c1-15-20-9-18(21-15)13-23-12-17-7-8-19(23)14-22(11-17)10-16-5-3-2-4-6-16/h2-6,9,17,19H,7-8,10-14H2,1H3,(H,20,21)/t17-,19+/m1/s1
• InChIKey: DEIRURYPIPGMHY-MJGOQNOKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.442462
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7218153
• LogD (pH = 7.4): 1.0549421
• Log P: 2.142388
• Molar Refractivity: 93.9581 cm^3
• Polarizability: 36.69167 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.98
• LOG S: -1.29
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 4