methyl 4-{[(3aS,6aR)-3-cyclopentyl-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-5-yl]methyl}benzoate

• ChemBase ID: 565932
• Molecular Formular: C19H24N2O4
• Molecular Mass: 344.40486
• Monoisotopic Mass: 344.17360726
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(C2)Cc1ccc(C(=O)OC)cc1)C1CCCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1C[C@@H]2[C@H](C1)N(C(=O)O2)C1CCCC1
• InChI: InChI=1S/C19H24N2O4/c1-24-18(22)14-8-6-13(7-9-14)10-20-11-16-17(12-20)25-19(23)21(16)15-4-2-3-5-15/h6-9,15-17H,2-5,10-12H2,1H3/t16-,17+/m0/s1
• InChIKey: QAFNSGKPLQRWRO-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[(3aS,6aR)-3-cyclopentyl-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-5-yl]methyl}benzoate
• IUPAC Traditional name: methyl 4-{[(3aS,6aR)-3-cyclopentyl-2-oxo-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl]methyl}benzoate
• Synonyms: methyl 4-{[(3aS*,6aR*)-3-cyclopentyl-2-oxohexahydro-5H-pyrrolo[3,4-d][1,3]oxazol-5-yl]methyl}benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6831932
• LogD (pH = 7.4): 2.8339849
• Log P: 2.9141357
• Molar Refractivity: 92.3555 cm^3
• Polarizability: 36.261345 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.17
• LOG S: -2.27
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 4