[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](furan-2-ylmethyl)methylamine

• ChemBase ID: 402338
• Molecular Formular: C16H26N2O
• Molecular Mass: 262.39044
• Monoisotopic Mass: 262.20451346
• SMILES: N12[C@@H]([C@H](CN(Cc3occc3)C)CCC1)CCCC2
• Canonical SMILES: CN(Cc1ccco1)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C16H26N2O/c1-17(13-15-7-5-11-19-15)12-14-6-4-10-18-9-3-2-8-16(14)18/h5,7,11,14,16H,2-4,6,8-10,12-13H2,1H3/t14-,16+/m0/s1
• InChIKey: NDZCVZCBBIGJFF-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](furan-2-ylmethyl)methylamine
• IUPAC Traditional name: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](furan-2-ylmethyl)methylamine
• Synonyms: (2-furylmethyl)methyl[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -3.170518
• LogD (pH = 7.4): -0.20664337
• Log P: 2.413986
• Molar Refractivity: 78.9741 cm^3
• Polarizability: 30.892494 Å^3
• Polar Surface Area: 19.62 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: 3.15
• LOG S: -2.8
• Polar Surface Area: 19.62 Å^2
• Rotatable Bonds: 4