[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl][3-(methylsulfanyl)propyl]amine

• ChemBase ID: 550410
• Molecular Formular: C14H28N2S
• Molecular Mass: 256.45052
• Monoisotopic Mass: 256.19731991
• SMILES: N12[C@@H]([C@H](CNCCCSC)CCC1)CCCC2
• Canonical SMILES: CSCCCNC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C14H28N2S/c1-17-11-5-8-15-12-13-6-4-10-16-9-3-2-7-14(13)16/h13-15H,2-12H2,1H3/t13-,14+/m0/s1
• InChIKey: LHCNHIFWZMYIBE-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl][3-(methylsulfanyl)propyl]amine
• IUPAC Traditional name: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl][3-(methylsulfanyl)propyl]amine
• Synonyms: 3-(methylthio)-N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]propan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.3859847
• LogD (pH = 7.4): -1.3717628
• Log P: 2.2544546
• Molar Refractivity: 78.5132 cm^3
• Polarizability: 31.197922 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: 2.17
• LOG S: -1.91
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 6