1-{3-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]phenyl}imidazolidin-2-one

• ChemBase ID: 762853
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: N1(C(=O)c2cc(N3C(=O)NCC3)ccc2)[C@@H](C=CC[C@H]1CC=C)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1cccc(c1)N1CCNC1=O)C
• InChI: InChI=1S/C19H23N3O2/c1-3-6-16-9-4-7-14(2)22(16)18(23)15-8-5-10-17(13-15)21-12-11-20-19(21)24/h3-5,7-8,10,13-14,16H,1,6,9,11-12H2,2H3,(H,20,24)/t14-,16-/m1/s1
• InChIKey: TYXOGZILLSGROA-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]phenyl}imidazolidin-2-one
• IUPAC Traditional name: 1-{3-[(2R,6R)-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridine-1-carbonyl]phenyl}imidazolidin-2-one
• Synonyms: 1-(3-{[(2R*,6R*)-2-allyl-6-methyl-3,6-dihydropyridin-1(2H)-yl]carbonyl}phenyl)imidazolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.585186
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2322252
• LogD (pH = 7.4): 2.2322254
• Log P: 2.2322254
• Molar Refractivity: 95.6244 cm^3
• Polarizability: 35.64691 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.25
• LOG S: -2.64
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4