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

• ChemBase ID: 826165
• Molecular Formular: C17H23N3O4
• Molecular Mass: 333.38222
• Monoisotopic Mass: 333.16885623
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C(=O)NCCC)C2)Cc1c(OC)cccc1
• Canonical SMILES: CCCNC(=O)N1C[C@@H]2[C@H](C1)N(C(=O)O2)Cc1ccccc1OC
• InChI: InChI=1S/C17H23N3O4/c1-3-8-18-16(21)19-10-13-15(11-19)24-17(22)20(13)9-12-6-4-5-7-14(12)23-2/h4-7,13,15H,3,8-11H2,1-2H3,(H,18,21)/t13-,15+/m0/s1
• InChIKey: DHGLAVSCJGAWFX-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aR)-3-[(2-methoxyphenyl)methyl]-2-oxo-N-propyl-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-carboxamide
• IUPAC Traditional name: (3aS,6aR)-3-[(2-methoxyphenyl)methyl]-2-oxo-N-propyl-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carboxamide
• Synonyms: (3aS*,6aR*)-3-(2-methoxybenzyl)-2-oxo-N-propylhexahydro-5H-pyrrolo[3,4-d][1,3]oxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.865126
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3946407
• LogD (pH = 7.4): 1.3946408
• Log P: 1.3946408
• Molar Refractivity: 87.4974 cm^3
• Polarizability: 34.09571 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.2
• LOG S: -3.31
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 2