3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-1-[3-(pyridin-3-yl)azetidin-1-yl]propan-1-one

• ChemBase ID: 503344
• Molecular Formular: C20H29N3O
• Molecular Mass: 327.46376
• Monoisotopic Mass: 327.23106256
• SMILES: N1(C(=O)CC[C@H]2[C@@H]3N(CCC2)CCCC3)CC(C1)c1cnccc1
• Canonical SMILES: O=C(N1CC(C1)c1cccnc1)CC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H29N3O/c24-20(23-14-18(15-23)17-5-3-10-21-13-17)9-8-16-6-4-12-22-11-2-1-7-19(16)22/h3,5,10,13,16,18-19H,1-2,4,6-9,11-12,14-15H2/t16-,19+/m0/s1
• InChIKey: SFJPSWYLJNAKGF-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-1-[3-(pyridin-3-yl)azetidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-1-[3-(pyridin-3-yl)azetidin-1-yl]propan-1-one
• Synonyms: (1S,9aR)-1-{3-oxo-3-[3-(3-pyridinyl)-1-azetidinyl]propyl}octahydro-2H-quinolizine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.6835855
• LogD (pH = 7.4): -0.39294726
• Log P: 1.8088366
• Molar Refractivity: 96.1478 cm^3
• Polarizability: 37.602867 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.18
• LOG S: -2.15
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4