1-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-yl]-3-(3-chloro-1,2-oxazol-5-yl)propan-1-one

• ChemBase ID: 856069
• Molecular Formular: C12H16ClN3O2
• Molecular Mass: 269.72734
• Monoisotopic Mass: 269.09310445
• SMILES: N1(C(=O)CCc2cc(no2)Cl)[C@H]2[C@@H](CC1)CNC2
• Canonical SMILES: O=C(N1CC[C@@H]2[C@H]1CNC2)CCc1onc(c1)Cl
• InChI: InChI=1S/C12H16ClN3O2/c13-11-5-9(18-15-11)1-2-12(17)16-4-3-8-6-14-7-10(8)16/h5,8,10,14H,1-4,6-7H2/t8-,10+/m0/s1
• InChIKey: XJQWSEFIYAQBQH-WCBMZHEXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-yl]-3-(3-chloro-1,2-oxazol-5-yl)propan-1-one
• IUPAC Traditional name: 1-[(3aS,6aS)-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(3-chloro-1,2-oxazol-5-yl)propan-1-one
• Synonyms: (3aS,6aS)-1-[3-(3-chloroisoxazol-5-yl)propanoyl]octahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9956067
• LogD (pH = 7.4): -2.6101727
• Log P: 0.23842233
• Molar Refractivity: 68.8976 cm^3
• Polarizability: 26.201797 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.02
• LOG S: -2.5
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 3