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

• ChemBase ID: 572048
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccccc2)[nH]c(=O)[nH]c1
• Canonical SMILES: O=c1[nH]cc([nH]1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C18H22N4O2/c23-17(16-8-19-18(24)20-16)22-11-14-6-7-15(22)12-21(10-14)9-13-4-2-1-3-5-13/h1-5,8,14-15H,6-7,9-12H2,(H2,19,20,24)/t14-,15+/m0/s1
• InChIKey: UZRBYKWLVJZAKK-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2,3-dihydro-1H-imidazol-2-one
• IUPAC Traditional name: 4-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,3-dihydroimidazol-2-one
• Synonyms: 4-{[(1S*,5R*)-3-benzyl-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-1,3-dihydro-2H-imidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.27053
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9991949
• LogD (pH = 7.4): -0.3078826
• Log P: 0.6397339
• Molar Refractivity: 91.7496 cm^3
• Polarizability: 35.08089 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.19
• LOG S: -3.45
• Polar Surface Area: 72.2 Å^2
• Rotatable Bonds: 3