3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-[(4-cyanophenyl)methyl]propanamide

• ChemBase ID: 692268
• Molecular Formular: C20H27N3O
• Molecular Mass: 325.44788
• Monoisotopic Mass: 325.2154125
• SMILES: N12[C@@H]([C@H](CCC(=O)NCc3ccc(C#N)cc3)CCC1)CCCC2
• Canonical SMILES: N#Cc1ccc(cc1)CNC(=O)CC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H27N3O/c21-14-16-6-8-17(9-7-16)15-22-20(24)11-10-18-4-3-13-23-12-2-1-5-19(18)23/h6-9,18-19H,1-5,10-13,15H2,(H,22,24)/t18-,19+/m0/s1
• InChIKey: QVFPFWFAENFSLE-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-[(4-cyanophenyl)methyl]propanamide
• IUPAC Traditional name: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-[(4-cyanophenyl)methyl]propanamide
• Synonyms: N-(4-cyanobenzyl)-3-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.85724
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.52595943
• LogD (pH = 7.4): 0.6812603
• Log P: 2.88184
• Molar Refractivity: 96.3344 cm^3
• Polarizability: 37.378147 Å^3
• Polar Surface Area: 56.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.59
• LOG S: -4.05
• Polar Surface Area: 56.13 Å^2
• Rotatable Bonds: 5