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

• ChemBase ID: 671146
• Molecular Formular: C18H25N3O5S
• Molecular Mass: 395.4732
• Monoisotopic Mass: 395.15149192
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)O[C@@H]2C1)CCc1ccc(cc1)OC)N1CCCC1
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)O[C@H]2[C@@H]1CN(C2)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C18H25N3O5S/c1-25-15-6-4-14(5-7-15)8-11-21-16-12-20(13-17(16)26-18(21)22)27(23,24)19-9-2-3-10-19/h4-7,16-17H,2-3,8-13H2,1H3/t16-,17+/m0/s1
• InChIKey: PLYYIBDVZHOCFA-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.8059743
• LogD (pH = 7.4): 0.8059751
• Log P: 0.80597514
• Molar Refractivity: 99.1165 cm^3
• Polarizability: 39.73206 Å^3
• Polar Surface Area: 79.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.09
• LOG S: -2.8
• Polar Surface Area: 79.39 Å^2
• Rotatable Bonds: 3