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

• ChemBase ID: 447011
• Molecular Formular: C17H23ClN2O3
• Molecular Mass: 338.82912
• Monoisotopic Mass: 338.13972029
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)CCOCC)CCc1cc(Cl)ccc1
• Canonical SMILES: CCOCCN1C[C@@H]2[C@H](C1)N(C(=O)O2)CCc1cccc(c1)Cl
• InChI: InChI=1S/C17H23ClN2O3/c1-2-22-9-8-19-11-15-16(12-19)23-17(21)20(15)7-6-13-4-3-5-14(18)10-13/h3-5,10,15-16H,2,6-9,11-12H2,1H3/t15-,16+/m0/s1
• InChIKey: MDHCRHREGSVLRZ-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1978662
• LogD (pH = 7.4): 2.5970922
• Log P: 2.758495
• Molar Refractivity: 89.2689 cm^3
• Polarizability: 35.135723 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.84
• LOG S: -3.09
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 7