{2-oxo-2-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}urea

• ChemBase ID: 756663
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: N1(C(=O)CNC(=O)N)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: NC(=O)NCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C19H28N4O2/c20-19(25)21-11-18(24)23-13-16-8-9-17(23)14-22(12-16)10-4-7-15-5-2-1-3-6-15/h1-3,5-6,16-17H,4,7-14H2,(H3,20,21,25)/t16-,17+/m0/s1
• InChIKey: JNEQPFRBPQYMPE-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-oxo-2-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}urea
• IUPAC Traditional name: 2-oxo-2-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethylurea
• Synonyms: N-{2-oxo-2-[(1S*,5R*)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]non-6-yl]ethyl}urea (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.123212
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4437847
• LogD (pH = 7.4): -0.9664581
• Log P: 0.85314375
• Molar Refractivity: 97.5796 cm^3
• Polarizability: 37.81602 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.63
• LOG S: -3.1
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 6