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

• ChemBase ID: 381550
• Molecular Formular: C16H19ClN2O3S
• Molecular Mass: 354.85166
• Monoisotopic Mass: 354.08049116
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)C(=O)CSC)CCc1cc(Cl)ccc1
• Canonical SMILES: CSCC(=O)N1C[C@@H]2[C@H](C1)N(C(=O)O2)CCc1cccc(c1)Cl
• InChI: InChI=1S/C16H19ClN2O3S/c1-23-10-15(20)18-8-13-14(9-18)22-16(21)19(13)6-5-11-3-2-4-12(17)7-11/h2-4,7,13-14H,5-6,8-10H2,1H3/t13-,14+/m0/s1
• InChIKey: LTVZWNTVORHPOU-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2891316
• LogD (pH = 7.4): 2.2891316
• Log P: 2.2891316
• Molar Refractivity: 90.2282 cm^3
• Polarizability: 35.381042 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.85
• LOG S: -4.22
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5