1-{3-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-oxopropyl}pyrrolidin-2-one

• ChemBase ID: 549973
• Molecular Formular: C21H28FN3O2
• Molecular Mass: 373.4643232
• Monoisotopic Mass: 373.21655537
• SMILES: N1(C(=O)CCN2C(=O)CCC2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)CCN1CCCC1=O
• InChI: InChI=1S/C21H28FN3O2/c22-18-6-3-16(4-7-18)12-23-13-17-5-8-19(15-23)25(14-17)21(27)9-11-24-10-1-2-20(24)26/h3-4,6-7,17,19H,1-2,5,8-15H2/t17-,19+/m0/s1
• InChIKey: IVDGVGPOOYWPCZ-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-oxopropyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{3-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-oxopropyl}pyrrolidin-2-one
• Synonyms: 1-{3-[(1S*,5R*)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-3-oxopropyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.027952
• LogD (pH = 7.4): 0.71066403
• Log P: 1.283853
• Molar Refractivity: 102.2547 cm^3
• Polarizability: 39.378326 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.65
• LOG S: -3.33
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 5