(1R,5R)-6-benzyl-3-(4-methyl-1H-imidazole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 554226
• Molecular Formular: C19H24N4O
• Molecular Mass: 324.42006
• Monoisotopic Mass: 324.19501141
• SMILES: N1(C(=O)c2nc(c[nH]2)C)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: Cc1c[nH]c(n1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C19H24N4O/c1-14-9-20-18(21-14)19(24)23-12-16-7-8-17(13-23)22(11-16)10-15-5-3-2-4-6-15/h2-6,9,16-17H,7-8,10-13H2,1H3,(H,20,21)/t16-,17-/m1/s1
• InChIKey: KNLTXXFMVIOPNZ-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.241058
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.90957093
• LogD (pH = 7.4): 0.863563
• Log P: 1.8033621
• Molar Refractivity: 94.4374 cm^3
• Polarizability: 36.144268 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.73
• LOG S: -3.04
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3