3-[(2R,6S)-6-phenyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-4,5,6,7-tetrahydro-1-benzofuran-4-one

• ChemBase ID: 848872
• Molecular Formular: C23H23NO3
• Molecular Mass: 361.43362
• Monoisotopic Mass: 361.1677936
• SMILES: c1(C(=O)N2[C@@H](C=CC[C@H]2CC=C)c2ccccc2)c2c(oc1)CCCC2=O
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1coc2c1C(=O)CCC2)c1ccccc1
• InChI: InChI=1S/C23H23NO3/c1-2-8-17-11-6-12-19(16-9-4-3-5-10-16)24(17)23(26)18-15-27-21-14-7-13-20(25)22(18)21/h2-6,9-10,12,15,17,19H,1,7-8,11,13-14H2/t17-,19+/m1/s1
• InChIKey: VWKLPHXRGITTTA-MJGOQNOKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2R,6S)-6-phenyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-4,5,6,7-tetrahydro-1-benzofuran-4-one
• IUPAC Traditional name: 3-[(2S,6R)-2-phenyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one
• Synonyms: 3-{[(2R*,6S*)-2-allyl-6-phenyl-3,6-dihydropyridin-1(2H)-yl]carbonyl}-6,7-dihydro-1-benzofuran-4(5H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.038007
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9917264
• LogD (pH = 7.4): 3.9917264
• Log P: 3.9917264
• Molar Refractivity: 106.7187 cm^3
• Polarizability: 39.831844 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.22
• LOG S: -5.44
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 4