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

• ChemBase ID: 457119
• Molecular Formular: C18H16N4O2S
• Molecular Mass: 352.41024
• Monoisotopic Mass: 352.09939677
• SMILES: c1(N2C[C@@H]3N(C(=O)O[C@@H]3C2)Cc2ncccc2)nc2c(s1)cccc2
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1Cc1ccccn1)CN(C2)c1nc2c(s1)cccc2
• InChI: InChI=1S/C18H16N4O2S/c23-18-22(9-12-5-3-4-8-19-12)14-10-21(11-15(14)24-18)17-20-13-6-1-2-7-16(13)25-17/h1-8,14-15H,9-11H2/t14-,15+/m0/s1
• InChIKey: ODECXHJFDRMFIH-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1174288
• LogD (pH = 7.4): 3.135122
• Log P: 3.1353524
• Molar Refractivity: 92.2804 cm^3
• Polarizability: 36.94003 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.2
• LOG S: -3.91
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3