(3aS,6aR)-5-{[3-(methylsulfanyl)phenyl]methyl}-3-[2-(pyridin-2-yl)ethyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

• ChemBase ID: 385917
• Molecular Formular: C20H23N3O2S
• Molecular Mass: 369.48052
• Monoisotopic Mass: 369.15109799
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)Cc1cc(SC)ccc1)CCc1ncccc1
• Canonical SMILES: CSc1cccc(c1)CN1C[C@@H]2[C@H](C1)N(C(=O)O2)CCc1ccccn1
• InChI: InChI=1S/C20H23N3O2S/c1-26-17-7-4-5-15(11-17)12-22-13-18-19(14-22)25-20(24)23(18)10-8-16-6-2-3-9-21-16/h2-7,9,11,18-19H,8,10,12-14H2,1H3/t18-,19+/m0/s1
• InChIKey: KPVFQZBUNCZRGB-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aR)-5-{[3-(methylsulfanyl)phenyl]methyl}-3-[2-(pyridin-2-yl)ethyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC Traditional name: (3aS,6aR)-5-{[3-(methylsulfanyl)phenyl]methyl}-3-[2-(pyridin-2-yl)ethyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• Synonyms: (3aS*,6aR*)-5-[3-(methylthio)benzyl]-3-[2-(2-pyridinyl)ethyl]hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7599813
• LogD (pH = 7.4): 2.931435
• Log P: 3.0094593
• Molar Refractivity: 103.3088 cm^3
• Polarizability: 40.60503 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.98
• LOG S: -3.04
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5