1-{4-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-oxobutyl}pyrrolidin-2-one

• ChemBase ID: 484897
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: N1(C(=O)CCCN2C(=O)CCC2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1)CCCN1CCCC1=O
• InChI: InChI=1S/C22H31N3O2/c26-21-8-4-12-23(21)13-5-9-22(27)25-16-19-10-11-20(17-25)24(15-19)14-18-6-2-1-3-7-18/h1-3,6-7,19-20H,4-5,8-17H2/t19-,20-/m1/s1
• InChIKey: CWLHWAMBXRQGPY-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-oxobutyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{4-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-oxobutyl}pyrrolidin-2-one
• Synonyms: 1-{4-[(1R*,5R*)-6-benzyl-3,6-diazabicyclo[3.2.2]non-3-yl]-4-oxobutyl}pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.51432
• LogD (pH = 7.4): 0.21980065
• Log P: 1.4298124
• Molar Refractivity: 106.7933 cm^3
• Polarizability: 41.547607 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.82
• LOG S: -3.45
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 6