N-{3-[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-3-oxopropyl}methanesulfonamide

• ChemBase ID: 828776
• Molecular Formular: C16H26N2O3S
• Molecular Mass: 326.45424
• Monoisotopic Mass: 326.1664137
• SMILES: N1([C@H](C=C(C[C@@H]1CC=C)C)CC=C)C(=O)CCNS(=O)(=O)C
• Canonical SMILES: C=CC[C@H]1CC(=C[C@@H](N1C(=O)CCNS(=O)(=O)C)CC=C)C
• InChI: InChI=1S/C16H26N2O3S/c1-5-7-14-11-13(3)12-15(8-6-2)18(14)16(19)9-10-17-22(4,20)21/h5-6,11,14-15,17H,1-2,7-10,12H2,3-4H3/t14-,15-/m0/s1
• InChIKey: RIVUJJYAUYTJSQ-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-3-oxopropyl}methanesulfonamide
• IUPAC Traditional name: N-{3-[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl}methanesulfonamide
• Synonyms: N-{3-[(2S*,6S*)-2,6-diallyl-4-methyl-3,6-dihydropyridin-1(2H)-yl]-3-oxopropyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.21777
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0909003
• LogD (pH = 7.4): 1.090843
• Log P: 1.0909015
• Molar Refractivity: 89.9256 cm^3
• Polarizability: 35.270164 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.43
• LOG S: -3.65
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 7