ethyl 2-{[(3aS,6aR)-3-[2-(4-methoxyphenyl)ethyl]-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-carbonyl]amino}acetate

• ChemBase ID: 769338
• Molecular Formular: C19H25N3O6
• Molecular Mass: 391.4183
• Monoisotopic Mass: 391.17433554
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C(=O)NCC(=O)OCC)C2)CCc1ccc(cc1)OC
• Canonical SMILES: CCOC(=O)CNC(=O)N1C[C@@H]2[C@H](C1)N(C(=O)O2)CCc1ccc(cc1)OC
• InChI: InChI=1S/C19H25N3O6/c1-3-27-17(23)10-20-18(24)21-11-15-16(12-21)28-19(25)22(15)9-8-13-4-6-14(26-2)7-5-13/h4-7,15-16H,3,8-12H2,1-2H3,(H,20,24)/t15-,16+/m0/s1
• InChIKey: WNIYDUOJDWEMJE-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[(3aS,6aR)-3-[2-(4-methoxyphenyl)ethyl]-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-carbonyl]amino}acetate
• IUPAC Traditional name: ethyl 2-[(3aS,6aR)-3-[2-(4-methoxyphenyl)ethyl]-2-oxo-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carbonylamino]acetate
• Synonyms: ethyl [({(3aS*,6aR*)-3-[2-(4-methoxyphenyl)ethyl]-2-oxohexahydro-5H-pyrrolo[3,4-d][1,3]oxazol-5-yl}carbonyl)amino]acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.50603
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.78465694
• LogD (pH = 7.4): 0.78465694
• Log P: 0.78465694
• Molar Refractivity: 98.5821 cm^3
• Polarizability: 38.61246 Å^3
• Polar Surface Area: 97.41 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.46
• LOG S: -3.99
• Polar Surface Area: 97.41 Å^2
• Rotatable Bonds: 5