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

• ChemBase ID: 510891
• Molecular Formular: C17H18N4O4
• Molecular Mass: 342.34922
• Monoisotopic Mass: 342.13280508
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C(=O)Cc1onc(c1)C)C2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)N(C(=O)O2)Cc1ccccn1)Cc1onc(c1)C
• InChI: InChI=1S/C17H18N4O4/c1-11-6-13(25-19-11)7-16(22)20-9-14-15(10-20)24-17(23)21(14)8-12-4-2-3-5-18-12/h2-6,14-15H,7-10H2,1H3/t14-,15+/m0/s1
• InChIKey: XVYLLBKSNUQHLQ-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aR)-5-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-3-(pyridin-2-ylmethyl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC Traditional name: (3aS,6aR)-5-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-3-(pyridin-2-ylmethyl)-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• Synonyms: (3aS*,6aR*)-5-[(3-methylisoxazol-5-yl)acetyl]-3-(pyridin-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): -0.12067634
• LogD (pH = 7.4): -0.103319034
• Log P: -0.10309286
• Molar Refractivity: 86.142 cm^3
• Polarizability: 33.2563 Å^3
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.16
• LOG S: -1.57
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 4