2-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-5-methoxy-4H-pyran-4-one

• ChemBase ID: 498625
• Molecular Formular: C16H19NO4
• Molecular Mass: 289.32636
• Monoisotopic Mass: 289.13140809
• SMILES: N1(C(=O)c2cc(=O)c(co2)OC)C[C@H]2[C@@H](C1)CC=C(C2)C
• Canonical SMILES: COc1coc(cc1=O)C(=O)N1C[C@H]2[C@@H](C1)CC=C(C2)C
• InChI: InChI=1S/C16H19NO4/c1-10-3-4-11-7-17(8-12(11)5-10)16(19)14-6-13(18)15(20-2)9-21-14/h3,6,9,11-12H,4-5,7-8H2,1-2H3/t11-,12+/m1/s1
• InChIKey: PUHRCCXNXVPYLX-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-5-methoxy-4H-pyran-4-one
• IUPAC Traditional name: 2-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-5-methoxypyran-4-one
• Synonyms: 5-methoxy-2-{[(3aR*,7aS*)-5-methyl-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]carbonyl}-4H-pyran-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1678123
• LogD (pH = 7.4): 1.1678128
• Log P: 1.1678128
• Molar Refractivity: 80.8576 cm^3
• Polarizability: 29.98007 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.07
• LOG S: -2.22
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 2