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

• ChemBase ID: 504779
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)Cc1n(ccn1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)O[C@H]2[C@@H]1CN(C2)Cc1nccn1C
• InChI: InChI=1S/C19H24N4O3/c1-21-10-8-20-18(21)13-22-11-16-17(12-22)26-19(24)23(16)9-7-14-3-5-15(25-2)6-4-14/h3-6,8,10,16-17H,7,9,11-13H2,1-2H3/t16-,17+/m0/s1
• InChIKey: XEMSBIWDDLRITH-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aR)-3-[2-(4-methoxyphenyl)ethyl]-5-[(1-methyl-1H-imidazol-2-yl)methyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC Traditional name: (3aS,6aR)-3-[2-(4-methoxyphenyl)ethyl]-5-[(1-methylimidazol-2-yl)methyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• Synonyms: (3aS*,6aR*)-3-[2-(4-methoxyphenyl)ethyl]-5-[(1-methyl-1H-imidazol-2-yl)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): 0.9583513
• LogD (pH = 7.4): 1.5670557
• Log P: 1.5897924
• Molar Refractivity: 96.9263 cm^3
• Polarizability: 37.728863 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: 1.68
• LOG S: -1.84
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 5