(3aS,6aR)-3-[(3,4-dimethoxyphenyl)methyl]-2-oxo-N-(propan-2-yl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-carboxamide

• ChemBase ID: 822723
• Molecular Formular: C18H25N3O5
• Molecular Mass: 363.4082
• Monoisotopic Mass: 363.17942092
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C(=O)NC(C)C)C2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1C(=O)O[C@H]2[C@@H]1CN(C2)C(=O)NC(C)C
• InChI: InChI=1S/C18H25N3O5/c1-11(2)19-17(22)20-9-13-16(10-20)26-18(23)21(13)8-12-5-6-14(24-3)15(7-12)25-4/h5-7,11,13,16H,8-10H2,1-4H3,(H,19,22)/t13-,16+/m0/s1
• InChIKey: NIMPTPJVGDNXPB-XJKSGUPXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.680277
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1310221
• LogD (pH = 7.4): 1.1310221
• Log P: 1.1310221
• Molar Refractivity: 93.8554 cm^3
• Polarizability: 36.64111 Å^3
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.72
• LOG S: -3.04
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 2