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

• ChemBase ID: 353453
• Molecular Formular: C18H24N4O5
• Molecular Mass: 376.40696
• Monoisotopic Mass: 376.17466989
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C(=O)NCCC(=O)OCC)C2)CCc1ncccc1
• Canonical SMILES: CCOC(=O)CCNC(=O)N1C[C@@H]2[C@H](C1)N(C(=O)O2)CCc1ccccn1
• InChI: InChI=1S/C18H24N4O5/c1-2-26-16(23)6-9-20-17(24)21-11-14-15(12-21)27-18(25)22(14)10-7-13-5-3-4-8-19-13/h3-5,8,14-15H,2,6-7,9-12H2,1H3,(H,20,24)/t14-,15+/m0/s1
• InChIKey: GMFNWYNZZYUYKO-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.732629
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.05247673
• LogD (pH = 7.4): -0.009092447
• Log P: -0.008508043
• Molar Refractivity: 94.0836 cm^3
• Polarizability: 37.038406 Å^3
• Polar Surface Area: 101.07 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: 1.24
• LOG S: -3.89
• Polar Surface Area: 101.07 Å^2
• Rotatable Bonds: 6