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

• ChemBase ID: 682065
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)Cc1cn(nc1)CC)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1C(=O)O[C@H]2[C@@H]1CN(C2)Cc1cnn(c1)CC
• InChI: InChI=1S/C19H24N4O3/c1-3-22-10-14(8-20-22)9-21-12-16-18(13-21)26-19(24)23(16)11-15-6-4-5-7-17(15)25-2/h4-8,10,16,18H,3,9,11-13H2,1-2H3/t16-,18+/m0/s1
• InChIKey: BEJKKVPZYVZBEN-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.09647
• LogD (pH = 7.4): 1.8784537
• Log P: 1.9074267
• Molar Refractivity: 108.6448 cm^3
• Polarizability: 37.71949 Å^3
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.09
• LOG S: -1.87
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 4