{2-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}urea

• ChemBase ID: 861054
• Molecular Formular: C17H24N4O2
• Molecular Mass: 316.39806
• Monoisotopic Mass: 316.18992603
• SMILES: N1(C(=O)CNC(=O)N)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: NC(=O)NCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C17H24N4O2/c18-17(23)19-8-16(22)21-11-14-6-7-15(12-21)20(10-14)9-13-4-2-1-3-5-13/h1-5,14-15H,6-12H2,(H3,18,19,23)/t14-,15-/m1/s1
• InChIKey: DRGDCAGZCPTJFG-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}urea
• IUPAC Traditional name: 2-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethylurea
• Synonyms: N-{2-[(1R*,5R*)-6-benzyl-3,6-diazabicyclo[3.2.2]non-3-yl]-2-oxoethyl}urea (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.020813
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.800086
• LogD (pH = 7.4): -1.0592847
• Log P: 0.119913876
• Molar Refractivity: 88.2236 cm^3
• Polarizability: 34.209858 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.6
• LOG S: -2.02
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 4