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

• ChemBase ID: 637261
• Molecular Formular: C20H24N2O4S
• Molecular Mass: 388.48056
• Monoisotopic Mass: 388.14567826
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)Cc1sc(cc1)C)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1C(=O)O[C@H]2[C@@H]1CN(C2)Cc1ccc(s1)C
• InChI: InChI=1S/C20H24N2O4S/c1-13-4-6-15(27-13)10-21-11-16-19(12-21)26-20(23)22(16)9-14-5-7-17(24-2)18(8-14)25-3/h4-8,16,19H,9-12H2,1-3H3/t16-,19+/m0/s1
• InChIKey: LESNYEXXWBJSDV-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aR)-3-[(3,4-dimethoxyphenyl)methyl]-5-[(5-methylthiophen-2-yl)methyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC Traditional name: (3aS,6aR)-3-[(3,4-dimethoxyphenyl)methyl]-5-[(5-methylthiophen-2-yl)methyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• Synonyms: (3aS*,6aR*)-3-(3,4-dimethoxybenzyl)-5-[(5-methyl-2-thienyl)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): 1.7857088
• LogD (pH = 7.4): 3.2965198
• Log P: 3.5238297
• Molar Refractivity: 103.4022 cm^3
• Polarizability: 40.25761 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.33
• LOG S: -2.48
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 4