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

• ChemBase ID: 494343
• Molecular Formular: C18H23N3O6
• Molecular Mass: 377.39172
• Monoisotopic Mass: 377.15868547
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C(=O)NCC(=O)OCC)C2)Cc1c(OC)cccc1
• Canonical SMILES: CCOC(=O)CNC(=O)N1C[C@@H]2[C@H](C1)N(C(=O)O2)Cc1ccccc1OC
• InChI: InChI=1S/C18H23N3O6/c1-3-26-16(22)8-19-17(23)20-10-13-15(11-20)27-18(24)21(13)9-12-6-4-5-7-14(12)25-2/h4-7,13,15H,3,8-11H2,1-2H3,(H,19,23)/t13-,15+/m0/s1
• InChIKey: WAZJEGKPUSSEEN-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.321574
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.49599576
• LogD (pH = 7.4): 0.4959957
• Log P: 0.49599576
• Molar Refractivity: 93.8271 cm^3
• Polarizability: 36.784195 Å^3
• Polar Surface Area: 97.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.07
• LOG S: -3.53
• Polar Surface Area: 97.41 Å^2
• Rotatable Bonds: 4