[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl][2-(4-ethylphenyl)ethyl]amine

• ChemBase ID: 527658
• Molecular Formular: C20H32N2
• Molecular Mass: 300.48148
• Monoisotopic Mass: 300.25654903
• SMILES: N12[C@@H]([C@H](CNCCc3ccc(cc3)CC)CCC1)CCCC2
• Canonical SMILES: CCc1ccc(cc1)CCNC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H32N2/c1-2-17-8-10-18(11-9-17)12-13-21-16-19-6-5-15-22-14-4-3-7-20(19)22/h8-11,19-21H,2-7,12-16H2,1H3/t19-,20+/m0/s1
• InChIKey: RIVJBIPPLIQZSO-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl][2-(4-ethylphenyl)ethyl]amine
• IUPAC Traditional name: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl][2-(4-ethylphenyl)ethyl]amine
• Synonyms: 2-(4-ethylphenyl)-N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.390133
• LogD (pH = 7.4): 0.7120479
• Log P: 4.217343
• Molar Refractivity: 95.6857 cm^3
• Polarizability: 37.625336 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.03
• LOG S: -3.82
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 6