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

• ChemBase ID: 557402
• Molecular Formular: C19H18N4O3
• Molecular Mass: 350.37122
• Monoisotopic Mass: 350.13789046
• SMILES: c1(N2C[C@@H]3N(C(=O)O[C@@H]3C2)CCc2ncccc2)nc2c(o1)cccc2
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1CCc1ccccn1)CN(C2)c1nc2c(o1)cccc2
• InChI: InChI=1S/C19H18N4O3/c24-19-23(10-8-13-5-3-4-9-20-13)15-11-22(12-17(15)26-19)18-21-14-6-1-2-7-16(14)25-18/h1-7,9,15,17H,8,10-12H2/t15-,17+/m0/s1
• InChIKey: CEZYCPGFLMYGJN-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5347874
• LogD (pH = 7.4): 2.5781744
• Log P: 2.578759
• Molar Refractivity: 92.5742 cm^3
• Polarizability: 36.99229 Å^3
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.96
• LOG S: -2.13
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 4