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

• ChemBase ID: 498204
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)C(C)C)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1C(=O)O[C@H]2[C@@H]1CN(C2)C(C)C
• InChI: InChI=1S/C17H24N2O4/c1-11(2)18-9-13-16(10-18)23-17(20)19(13)8-12-5-6-14(21-3)15(7-12)22-4/h5-7,11,13,16H,8-10H2,1-4H3/t13-,16+/m0/s1
• InChIKey: RAFRXJYSDREBBM-XJKSGUPXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.019542411
• LogD (pH = 7.4): 1.6348984
• Log P: 2.0139973
• Molar Refractivity: 86.0108 cm^3
• Polarizability: 33.92265 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: 2.18
• LOG S: -0.73
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 2