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

• ChemBase ID: 788342
• Molecular Formular: C19H25N3O4
• Molecular Mass: 359.4195
• Monoisotopic Mass: 359.1845063
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(C(=O)NCC=C)C2)CCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCCN1C(=O)O[C@H]2[C@@H]1CN(C2)C(=O)NCC=C
• InChI: InChI=1S/C19H25N3O4/c1-3-10-20-18(23)21-12-16-17(13-21)26-19(24)22(16)11-4-5-14-6-8-15(25-2)9-7-14/h3,6-9,16-17H,1,4-5,10-13H2,2H3,(H,20,23)/t16-,17+/m0/s1
• InChIKey: QBTPVRNYSYBKCR-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.965908
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9797901
• LogD (pH = 7.4): 1.9797901
• Log P: 1.9797901
• Molar Refractivity: 96.7435 cm^3
• Polarizability: 37.518925 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.69
• LOG S: -3.93
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6