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

• ChemBase ID: 856473
• Molecular Formular: C19H18N4O3
• Molecular Mass: 350.37122
• Monoisotopic Mass: 350.13789046
• SMILES: c1(N2C[C@@H]3N(C(=O)O[C@@H]3C2)Cc2ncccc2)nc2c(o1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)nc(o2)N1C[C@@H]2[C@H](C1)N(C(=O)O2)Cc1ccccn1
• InChI: InChI=1S/C19H18N4O3/c1-12-5-6-16-14(8-12)21-18(25-16)22-10-15-17(11-22)26-19(24)23(15)9-13-4-2-3-7-20-13/h2-8,15,17H,9-11H2,1H3/t15-,17+/m0/s1
• InChIKey: NKGGTPBATPJRAD-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aR)-5-(5-methyl-1,3-benzoxazol-2-yl)-3-(pyridin-2-ylmethyl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC Traditional name: (3aS,6aR)-5-(5-methyl-1,3-benzoxazol-2-yl)-3-(pyridin-2-ylmethyl)-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• Synonyms: (3aS*,6aR*)-5-(5-methyl-1,3-benzoxazol-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): 2.837582
• LogD (pH = 7.4): 2.8549414
• Log P: 2.8551674
• Molar Refractivity: 92.916 cm^3
• Polarizability: 36.912422 Å^3
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.0
• LOG S: -4.04
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 3