(3aS,6aR)-3-[(2-methoxyphenyl)methyl]-5-[(6-methylpyridin-2-yl)methyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

• ChemBase ID: 545708
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)Cc1nc(ccc1)C)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1C(=O)O[C@H]2[C@@H]1CN(C2)Cc1cccc(n1)C
• InChI: InChI=1S/C20H23N3O3/c1-14-6-5-8-16(21-14)11-22-12-17-19(13-22)26-20(24)23(17)10-15-7-3-4-9-18(15)25-2/h3-9,17,19H,10-13H2,1-2H3/t17-,19+/m0/s1
• InChIKey: OWCUWHXTGSJVQD-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aR)-3-[(2-methoxyphenyl)methyl]-5-[(6-methylpyridin-2-yl)methyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC Traditional name: (3aS,6aR)-3-[(2-methoxyphenyl)methyl]-5-[(6-methylpyridin-2-yl)methyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• Synonyms: (3aS*,6aR*)-3-(2-methoxybenzyl)-5-[(6-methyl-2-pyridinyl)methyl]hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6301155
• LogD (pH = 7.4): 2.1067088
• Log P: 2.1179283
• Molar Refractivity: 96.9052 cm^3
• Polarizability: 38.163708 Å^3
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.45
• LOG S: -2.12
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 4