(3aS,6aR)-5-(2-aminoacetyl)-3-[2-(3-chlorophenyl)ethyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

• ChemBase ID: 863879
• Molecular Formular: C15H18ClN3O3
• Molecular Mass: 323.77472
• Monoisotopic Mass: 323.10366913
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)C(=O)CN)CCc1cc(Cl)ccc1
• Canonical SMILES: NCC(=O)N1C[C@@H]2[C@H](C1)N(C(=O)O2)CCc1cccc(c1)Cl
• InChI: InChI=1S/C15H18ClN3O3/c16-11-3-1-2-10(6-11)4-5-19-12-8-18(14(20)7-17)9-13(12)22-15(19)21/h1-3,6,12-13H,4-5,7-9,17H2/t12-,13+/m0/s1
• InChIKey: PTLQLKQLODKQMX-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aR)-5-(2-aminoacetyl)-3-[2-(3-chlorophenyl)ethyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC Traditional name: (3aS,6aR)-5-(2-aminoacetyl)-3-[2-(3-chlorophenyl)ethyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• Synonyms: (3aS*,6aR*)-5-(aminoacetyl)-3-[2-(3-chlorophenyl)ethyl]hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.81
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 1.46

JChem

• Molar Refractivity: 81.1077 cm^3
• Polarizability: 32.01209 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7364439
• LogD (pH = 7.4): -0.05235077
• Log P: 0.75142723