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

• ChemBase ID: 335808
• Molecular Formular: C18H24N2O6
• Molecular Mass: 364.39296
• Monoisotopic Mass: 364.1634365
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C(=O)CCOC)C2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COCCC(=O)N1C[C@@H]2[C@H](C1)N(C(=O)O2)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C18H24N2O6/c1-23-7-6-17(21)19-10-13-16(11-19)26-18(22)20(13)9-12-4-5-14(24-2)15(8-12)25-3/h4-5,8,13,16H,6-7,9-11H2,1-3H3/t13-,16+/m0/s1
• InChIKey: RWJMALDNYYPWDB-XJKSGUPXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.5303998
• LogD (pH = 7.4): 0.53039986
• Log P: 0.53039986
• Molar Refractivity: 92.2674 cm^3
• Polarizability: 36.218174 Å^3
• Polar Surface Area: 77.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.05
• LOG S: -2.75
• Polar Surface Area: 77.54 Å^2
• Rotatable Bonds: 7