[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](benzyl)methylamine

• ChemBase ID: 571194
• Molecular Formular: C18H28N2
• Molecular Mass: 272.42832
• Monoisotopic Mass: 272.22524891
• SMILES: N12[C@@H]([C@H](CN(Cc3ccccc3)C)CCC1)CCCC2
• Canonical SMILES: CN(Cc1ccccc1)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H28N2/c1-19(14-16-8-3-2-4-9-16)15-17-10-7-13-20-12-6-5-11-18(17)20/h2-4,8-9,17-18H,5-7,10-15H2,1H3/t17-,18+/m0/s1
• InChIKey: KCENJVZCYPERTL-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](benzyl)methylamine
• IUPAC Traditional name: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](benzyl)methylamine
• Synonyms: N-benzyl-N-methyl-1-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.053292
• LogD (pH = 7.4): 0.53153425
• Log P: 3.3537395
• Molar Refractivity: 86.5832 cm^3
• Polarizability: 34.091755 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.99
• LOG S: -3.59
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 4