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

• ChemBase ID: 325153
• Molecular Formular: C17H19N3O3S
• Molecular Mass: 345.41606
• Monoisotopic Mass: 345.11471248
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(c1nccs1)C2)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)O[C@H]2[C@@H]1CN(C2)c1nccs1
• InChI: InChI=1S/C17H19N3O3S/c1-22-13-4-2-12(3-5-13)6-8-20-14-10-19(16-18-7-9-24-16)11-15(14)23-17(20)21/h2-5,7,9,14-15H,6,8,10-11H2,1H3/t14-,15+/m0/s1
• InChIKey: NSAJWCGPNYAIOR-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9198136
• LogD (pH = 7.4): 2.9210935
• Log P: 2.9211097
• Molar Refractivity: 90.3154 cm^3
• Polarizability: 34.733543 Å^3
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.57
• LOG S: -3.06
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 5