1-[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]hex-5-yn-1-one

• ChemBase ID: 574622
• Molecular Formular: C18H25NO
• Molecular Mass: 271.3972
• Monoisotopic Mass: 271.19361443
• SMILES: N1([C@H](C=C(C[C@@H]1CC=C)C)CC=C)C(=O)CCCC#C
• Canonical SMILES: C#CCCCC(=O)N1[C@@H](CC=C)CC(=C[C@@H]1CC=C)C
• InChI: InChI=1S/C18H25NO/c1-5-8-9-12-18(20)19-16(10-6-2)13-15(4)14-17(19)11-7-3/h1,6-7,13,16-17H,2-3,8-12,14H2,4H3/t16-,17-/m0/s1
• InChIKey: FUEBZEFMBTWZML-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]hex-5-yn-1-one
• IUPAC Traditional name: 1-[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-3,6-dihydro-2H-pyridin-1-yl]hex-5-yn-1-one
• Synonyms: (2S*,6S*)-2,6-diallyl-1-hex-5-ynoyl-4-methyl-1,2,3,6-tetrahydropyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.691219
• LogD (pH = 7.4): 3.6912203
• Log P: 3.6912203
• Molar Refractivity: 85.7132 cm^3
• Polarizability: 32.569237 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 3.31
• LOG S: -4.01
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 8