(2S,6S)-1-(furan-2-carbonyl)-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine

• ChemBase ID: 673065
• Molecular Formular: C17H21NO2
• Molecular Mass: 271.35414
• Monoisotopic Mass: 271.15722892
• SMILES: N1(C(=O)c2occc2)[C@H](C=C(C[C@@H]1CC=C)C)CC=C
• Canonical SMILES: C=CC[C@H]1CC(=C[C@@H](N1C(=O)c1ccco1)CC=C)C
• InChI: InChI=1S/C17H21NO2/c1-4-7-14-11-13(3)12-15(8-5-2)18(14)17(19)16-9-6-10-20-16/h4-6,9-11,14-15H,1-2,7-8,12H2,3H3/t14-,15-/m0/s1
• InChIKey: KKUJHUHFWAEUDM-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,6S)-1-(furan-2-carbonyl)-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine
• IUPAC Traditional name: (2S,6S)-1-(furan-2-carbonyl)-4-methyl-2,6-bis(prop-2-en-1-yl)-3,6-dihydro-2H-pyridine
• Synonyms: (2S*,6S*)-2,6-diallyl-1-(2-furoyl)-4-methyl-1,2,3,6-tetrahydropyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3785543
• LogD (pH = 7.4): 3.3785543
• Log P: 3.3785543
• Molar Refractivity: 81.8831 cm^3
• Polarizability: 30.677431 Å^3
• Polar Surface Area: 33.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.4
• LOG S: -4.08
• Polar Surface Area: 33.45 Å^2
• Rotatable Bonds: 5