N-[(4-methylphenyl)methyl]-3-[(1S,5R)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propanamide

• ChemBase ID: 735915
• Molecular Formular: C21H31N3O2
• Molecular Mass: 357.48974
• Monoisotopic Mass: 357.24162725
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)CCC(=O)NCc1ccc(cc1)C)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)CCC(=O)NCc1ccc(cc1)C
• InChI: InChI=1S/C21H31N3O2/c1-3-11-24-19-9-8-18(21(24)26)14-23(15-19)12-10-20(25)22-13-17-6-4-16(2)5-7-17/h4-7,18-19H,3,8-15H2,1-2H3,(H,22,25)/t18-,19+/m0/s1
• InChIKey: RNEFQWWVCHUQMS-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methylphenyl)methyl]-3-[(1S,5R)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propanamide
• IUPAC Traditional name: N-[(4-methylphenyl)methyl]-3-[(1S,5R)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propanamide
• Synonyms: N-(4-methylbenzyl)-3-[(1S*,5R*)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]non-3-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.729551
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7163367
• LogD (pH = 7.4): 1.0262289
• Log P: 2.1967936
• Molar Refractivity: 103.9621 cm^3
• Polarizability: 40.35726 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: 2.39
• LOG S: -3.85
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7