N-methyl-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: 327274
• Molecular Formular: C17H28N2O3S
• Molecular Mass: 340.48082
• Monoisotopic Mass: 340.18206377
• SMILES: S(=O)(=O)(N(CCC(=O)N1[C@H](C=C(C[C@@H]1CC=C)C)CC=C)C)C
• Canonical SMILES: C=CC[C@H]1CC(=C[C@@H](N1C(=O)CCN(S(=O)(=O)C)C)CC=C)C
• InChI: InChI=1S/C17H28N2O3S/c1-6-8-15-12-14(3)13-16(9-7-2)19(15)17(20)10-11-18(4)23(5,21)22/h6-7,12,15-16H,1-2,8-11,13H2,3-5H3/t15-,16-/m0/s1
• InChIKey: DVTZEGKOSPBIRM-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-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-methyl-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}-N-methylmethanesulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3145766
• LogD (pH = 7.4): 1.3145776
• Log P: 1.3145776
• Molar Refractivity: 94.8223 cm^3
• Polarizability: 37.10895 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.81
• LOG S: -4.08
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 7