2-hydroxy-5-{[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}benzoic acid

• ChemBase ID: 587853
• Molecular Formular: C20H25NO3
• Molecular Mass: 327.4174
• Monoisotopic Mass: 327.18344367
• SMILES: N1([C@H](C=C(C[C@@H]1CC=C)C)CC=C)Cc1cc(C(=O)O)c(cc1)O
• Canonical SMILES: C=CC[C@H]1CC(=C[C@@H](N1Cc1ccc(c(c1)C(=O)O)O)CC=C)C
• InChI: InChI=1S/C20H25NO3/c1-4-6-16-10-14(3)11-17(7-5-2)21(16)13-15-8-9-19(22)18(12-15)20(23)24/h4-5,8-10,12,16-17,22H,1-2,6-7,11,13H2,3H3,(H,23,24)/t16-,17-/m0/s1
• InChIKey: JOFCBGZDWFKSCA-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-{[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}benzoic acid
• IUPAC Traditional name: 2-hydroxy-5-{[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl}benzoic acid
• Synonyms: 5-{[(2S*,6S*)-2,6-diallyl-4-methyl-3,6-dihydropyridin-1(2H)-yl]methyl}-2-hydroxybenzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.2303653
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2346807
• LogD (pH = 7.4): 2.231553
• Log P: 2.2347212
• Molar Refractivity: 98.4002 cm^3
• Polarizability: 37.271366 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.37
• LOG S: -3.88
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 7