1-{[(1R,9aR)-1-hydroxy-octahydro-1H-quinolizin-1-yl]methyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 323271
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C[C@]1([C@@H]3N(CCC1)CCCC3)O)CC2
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)C[C@]1(O)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H32N4O2/c27-20-21(24-18-7-2-1-6-17(18)23-20)10-14-25(15-11-21)16-22(28)9-5-13-26-12-4-3-8-19(22)26/h1-2,6-7,19,24,28H,3-5,8-16H2,(H,23,27)/t19-,22-/m1/s1
• InChIKey: FMTUGQULVLTVMV-DENIHFKCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(1R,9aR)-1-hydroxy-octahydro-1H-quinolizin-1-yl]methyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 1-{[(1R,9aR)-1-hydroxy-octahydroquinolizin-1-yl]methyl}-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 1-{[(1R,9aR)-1-hydroxyoctahydro-2H-quinolizin-1-yl]methyl}-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.823406
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.19938
• LogD (pH = 7.4): -1.5115013
• Log P: 1.2680255
• Molar Refractivity: 113.271 cm^3
• Polarizability: 42.887375 Å^3
• Polar Surface Area: 67.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.59
• LOG S: -3.36
• Polar Surface Area: 67.84 Å^2
• Rotatable Bonds: 2