2-{[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}pyridine-3-carboxylic acid

• ChemBase ID: 633176
• Molecular Formular: C19H24N2O2
• Molecular Mass: 312.40606
• Monoisotopic Mass: 312.18377802
• SMILES: N1(Cc2c(C(=O)O)cccn2)[C@H](C=C(C[C@@H]1CC=C)C)CC=C
• Canonical SMILES: C=CC[C@H]1CC(=C[C@@H](N1Cc1ncccc1C(=O)O)CC=C)C
• InChI: InChI=1S/C19H24N2O2/c1-4-7-15-11-14(3)12-16(8-5-2)21(15)13-18-17(19(22)23)9-6-10-20-18/h4-6,9-11,15-16H,1-2,7-8,12-13H2,3H3,(H,22,23)/t15-,16-/m0/s1
• InChIKey: CCOGSIYPKQCVBO-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0940707
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7527001
• LogD (pH = 7.4): 0.7378683
• Log P: 0.75320846
• Molar Refractivity: 93.7402 cm^3
• Polarizability: 35.772854 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.68
• LOG S: -2.91
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 7