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

• ChemBase ID: 675672
• Molecular Formular: C17H23N3O5S
• Molecular Mass: 381.44662
• Monoisotopic Mass: 381.13584185
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)O[C@@H]2C1)Cc1c(OC)cccc1)N1CCCC1
• Canonical SMILES: COc1ccccc1CN1C(=O)O[C@H]2[C@@H]1CN(C2)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C17H23N3O5S/c1-24-15-7-3-2-6-13(15)10-20-14-11-19(12-16(14)25-17(20)21)26(22,23)18-8-4-5-9-18/h2-3,6-7,14,16H,4-5,8-12H2,1H3/t14-,16+/m0/s1
• InChIKey: BCSXSMIIXURQIT-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 79.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.5173131
• LogD (pH = 7.4): 0.5173139
• Log P: 0.5173139
• Molar Refractivity: 94.3615 cm^3
• Polarizability: 37.900513 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 79.39 Å^2
• Rotatable Bonds: 2
• H Acceptors: 7
• H Donor: 0
• Log P: 1.7
• LOG S: -2.27