1-{3-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-3-oxopropyl}-1,2-dihydropyridin-2-one

• ChemBase ID: 563134
• Molecular Formular: C17H22N2O2
• Molecular Mass: 286.36878
• Monoisotopic Mass: 286.16812795
• SMILES: N1(C(=O)CCn2c(=O)cccc2)C[C@H]2[C@@H](C1)CC=C(C2)C
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)C(=O)CCn1ccccc1=O
• InChI: InChI=1S/C17H22N2O2/c1-13-5-6-14-11-19(12-15(14)10-13)17(21)7-9-18-8-3-2-4-16(18)20/h2-5,8,14-15H,6-7,9-12H2,1H3/t14-,15+/m1/s1
• InChIKey: BSOBDMPMVWWICS-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-3-oxopropyl}-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-{3-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3-oxopropyl}pyridin-2-one
• Synonyms: 1-{3-[(3aR*,7aS*)-5-methyl-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]-3-oxopropyl}-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0385375
• LogD (pH = 7.4): 1.0385377
• Log P: 1.0385377
• Molar Refractivity: 84.6242 cm^3
• Polarizability: 31.54604 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.92
• LOG S: -2.93
• Polar Surface Area: 42.31 Å^2
• Rotatable Bonds: 3