N-methyl-N-[(5-{[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}furan-2-yl)methyl]methanesulfonamide

• ChemBase ID: 506066
• Molecular Formular: C20H30N2O3S
• Molecular Mass: 378.5288
• Monoisotopic Mass: 378.19771383
• SMILES: S(=O)(=O)(N(Cc1oc(CN2[C@H](C=C(C[C@@H]2CC=C)C)CC=C)cc1)C)C
• Canonical SMILES: C=CC[C@H]1CC(=C[C@@H](N1Cc1ccc(o1)CN(S(=O)(=O)C)C)CC=C)C
• InChI: InChI=1S/C20H30N2O3S/c1-6-8-17-12-16(3)13-18(9-7-2)22(17)15-20-11-10-19(25-20)14-21(4)26(5,23)24/h6-7,10-12,17-18H,1-2,8-9,13-15H2,3-5H3/t17-,18-/m0/s1
• InChIKey: YPFZCYKIHAVRAP-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(5-{[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}furan-2-yl)methyl]methanesulfonamide
• IUPAC Traditional name: N-methyl-N-[(5-{[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl}furan-2-yl)methyl]methanesulfonamide
• Synonyms: N-[(5-{[(2S*,6S*)-2,6-diallyl-4-methyl-3,6-dihydropyridin-1(2H)-yl]methyl}-2-furyl)methyl]-N-methylmethanesulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.72882164
• LogD (pH = 7.4): 0.6824806
• Log P: 2.6052897
• Molar Refractivity: 107.8464 cm^3
• Polarizability: 42.032173 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.5
• LOG S: -3.94
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 8