1-{4-[({[(1R,9aR)-1-hydroxy-octahydro-1H-quinolizin-1-yl]methyl}amino)methyl]phenyl}pyrrolidin-2-one

• ChemBase ID: 857682
• Molecular Formular: C21H31N3O2
• Molecular Mass: 357.48974
• Monoisotopic Mass: 357.24162725
• SMILES: N1(C(=O)CCC1)c1ccc(cc1)CNC[C@]1([C@@H]2N(CCC1)CCCC2)O
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)CNC[C@]1(O)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H31N3O2/c25-20-6-3-14-24(20)18-9-7-17(8-10-18)15-22-16-21(26)11-4-13-23-12-2-1-5-19(21)23/h7-10,19,22,26H,1-6,11-16H2/t19-,21-/m1/s1
• InChIKey: XGJRZWXWEAGHHM-TZIWHRDSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[({[(1R,9aR)-1-hydroxy-octahydro-1H-quinolizin-1-yl]methyl}amino)methyl]phenyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{4-[({[(1R,9aR)-1-hydroxy-octahydroquinolizin-1-yl]methyl}amino)methyl]phenyl}pyrrolidin-2-one
• Synonyms: 1-{4-[({[(1R,9aR)-1-hydroxyoctahydro-2H-quinolizin-1-yl]methyl}amino)methyl]phenyl}pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.839318
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.018241
• LogD (pH = 7.4): -1.4118519
• Log P: 1.488383
• Molar Refractivity: 103.4046 cm^3
• Polarizability: 40.630596 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.59
• LOG S: -4.02
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 5