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

• ChemBase ID: 770565
• Molecular Formular: C15H19ClN2O4S
• Molecular Mass: 358.84036
• Monoisotopic Mass: 358.07540578
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)O[C@@H]2C1)CCc1cc(Cl)ccc1)CC
• Canonical SMILES: CCS(=O)(=O)N1C[C@@H]2[C@H](C1)N(C(=O)O2)CCc1cccc(c1)Cl
• InChI: InChI=1S/C15H19ClN2O4S/c1-2-23(20,21)17-9-13-14(10-17)22-15(19)18(13)7-6-11-4-3-5-12(16)8-11/h3-5,8,13-14H,2,6-7,9-10H2,1H3/t13-,14+/m0/s1
• InChIKey: IIJLMCNALYWGPH-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6795931
• LogD (pH = 7.4): 1.6795931
• Log P: 1.6795931
• Molar Refractivity: 86.2214 cm^3
• Polarizability: 34.634285 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.88
• LOG S: -2.57
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 3