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

• ChemBase ID: 671239
• Molecular Formular: C20H28N2O4
• Molecular Mass: 360.44732
• Monoisotopic Mass: 360.20490739
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)C1CCCCC1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1C(=O)O[C@H]2[C@@H]1CN(C2)C1CCCCC1
• InChI: InChI=1S/C20H28N2O4/c1-24-17-9-8-14(10-18(17)25-2)11-22-16-12-21(13-19(16)26-20(22)23)15-6-4-3-5-7-15/h8-10,15-16,19H,3-7,11-13H2,1-2H3/t16-,19+/m0/s1
• InChIKey: FNQPDCJOJUXLOJ-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aR)-5-cyclohexyl-3-[(3,4-dimethoxyphenyl)methyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC Traditional name: (3aS,6aR)-5-cyclohexyl-3-[(3,4-dimethoxyphenyl)methyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• Synonyms: (3aS*,6aR*)-5-cyclohexyl-3-(3,4-dimethoxybenzyl)hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.22053216
• LogD (pH = 7.4): 1.3082751
• Log P: 3.0398848
• Molar Refractivity: 97.8576 cm^3
• Polarizability: 38.712166 Å^3
• Polar Surface Area: 51.24 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: 3.29
• LOG S: -1.95
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 3