5-(hydroxymethyl)-2-methyl-4-{[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}pyridin-3-ol

• ChemBase ID: 443431
• Molecular Formular: C17H24N2O2
• Molecular Mass: 288.38466
• Monoisotopic Mass: 288.18377802
• SMILES: N1(Cc2c(c(ncc2CO)C)O)[C@@H](C=CC[C@H]1CC=C)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1Cc1c(CO)cnc(c1O)C)C
• InChI: InChI=1S/C17H24N2O2/c1-4-6-15-8-5-7-12(2)19(15)10-16-14(11-20)9-18-13(3)17(16)21/h4-5,7,9,12,15,20-21H,1,6,8,10-11H2,2-3H3/t12-,15-/m1/s1
• InChIKey: ZGTPUGSIRKVESO-IUODEOHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(hydroxymethyl)-2-methyl-4-{[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}pyridin-3-ol
• IUPAC Traditional name: 5-(hydroxymethyl)-2-methyl-4-{[(2R,6R)-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridin-1-yl]methyl}pyridin-3-ol
• Synonyms: 4-{[(2R*,6R*)-2-allyl-6-methyl-3,6-dihydropyridin-1(2H)-yl]methyl}-5-(hydroxymethyl)-2-methylpyridin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.2494135
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2672646
• LogD (pH = 7.4): 0.33858806
• Log P: 0.98443264
• Molar Refractivity: 86.9434 cm^3
• Polarizability: 32.9853 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.11
• LOG S: -2.1
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 5