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

• ChemBase ID: 573109
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: N1(C(=O)CN2C(=O)CCC2)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1)CN1CCCC1=O
• InChI: InChI=1S/C22H31N3O2/c26-21-9-5-13-24(21)17-22(27)25-15-19-10-11-20(25)16-23(14-19)12-4-8-18-6-2-1-3-7-18/h1-3,6-7,19-20H,4-5,8-17H2/t19-,20+/m0/s1
• InChIKey: MIKVAKMSZGFZQZ-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.429335
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.5733575
• LogD (pH = 7.4): 0.010715481
• Log P: 1.6373683
• Molar Refractivity: 106.6949 cm^3
• Polarizability: 41.473858 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: 2.46
• LOG S: -4.0
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 6