2-[(2R,6R)-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-5-chloropyridine

• ChemBase ID: 402714
• Molecular Formular: C17H19ClN2O
• Molecular Mass: 302.79856
• Monoisotopic Mass: 302.11859092
• SMILES: N1(C(=O)c2ncc(cc2)Cl)[C@@H](C=CC[C@H]1CC=C)CC=C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1ccc(cn1)Cl)CC=C
• InChI: InChI=1S/C17H19ClN2O/c1-3-6-14-8-5-9-15(7-4-2)20(14)17(21)16-11-10-13(18)12-19-16/h3-5,8,10-12,14-15H,1-2,6-7,9H2/t14-,15-/m1/s1
• InChIKey: ZXUVGSXVBPWQCE-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R,6R)-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-5-chloropyridine
• IUPAC Traditional name: 2-[(2R,6R)-2,6-bis(prop-2-en-1-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]-5-chloropyridine
• Synonyms: 5-chloro-2-{[(2R*,6R*)-2,6-diallyl-3,6-dihydropyridin-1(2H)-yl]carbonyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8471687
• LogD (pH = 7.4): 3.847169
• Log P: 3.847169
• Molar Refractivity: 87.4861 cm^3
• Polarizability: 32.95343 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.69
• LOG S: -4.56
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 5