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

• ChemBase ID: 621592
• Molecular Formular: C21H31N3O2
• Molecular Mass: 357.48974
• Monoisotopic Mass: 357.24162725
• SMILES: N1(C(=O)CNC(=O)CC)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: CCC(=O)NCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C21H31N3O2/c1-2-20(25)22-13-21(26)24-15-18-10-11-19(24)16-23(14-18)12-6-9-17-7-4-3-5-8-17/h3-5,7-8,18-19H,2,6,9-16H2,1H3,(H,22,25)/t18-,19+/m0/s1
• InChIKey: VIQWYMVZIAEUST-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.344863
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4097024
• LogD (pH = 7.4): 0.067625016
• Log P: 1.8872252
• Molar Refractivity: 103.5298 cm^3
• Polarizability: 40.36114 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.73
• LOG S: -4.14
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7