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

• ChemBase ID: 825898
• Molecular Formular: C16H18N4O2S
• Molecular Mass: 330.40472
• Monoisotopic Mass: 330.11504684
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)Cc1nccs1)CCc1ncccc1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1CCc1ccccn1)CN(C2)Cc1nccs1
• InChI: InChI=1S/C16H18N4O2S/c21-16-20(7-4-12-3-1-2-5-17-12)13-9-19(10-14(13)22-16)11-15-18-6-8-23-15/h1-3,5-6,8,13-14H,4,7,9-11H2/t13-,14+/m0/s1
• InChIKey: HDSIPESQYXTNBK-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8053945
• LogD (pH = 7.4): 1.1079545
• Log P: 1.1132014
• Molar Refractivity: 85.0853 cm^3
• Polarizability: 33.539524 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.77
• LOG S: -1.38
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5