(3ar,6ar)-N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase ID: 495459
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: [C@@]12(C(=O)NCCc3nc(no3)Cc3ccccc3)[C@@H](CNC1)CNC2
• Canonical SMILES: O=C([C@]12CNC[C@@H]2CNC1)NCCc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C18H23N5O2/c24-17(18-11-19-9-14(18)10-20-12-18)21-7-6-16-22-15(23-25-16)8-13-4-2-1-3-5-13/h1-5,14,19-20H,6-12H2,(H,21,24)/t14-,18-
• InChIKey: GTTVVWOUPAMOAP-PPUGGXLSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3ar,6ar)-N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC Traditional name: (3ar,6ar)-N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide
• Synonyms: cis-N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.052555
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -5.8623843
• LogD (pH = 7.4): -3.9354155
• Log P: 0.37251267
• Molar Refractivity: 94.3886 cm^3
• Polarizability: 36.179947 Å^3
• Polar Surface Area: 92.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.29
• LOG S: -3.25
• Polar Surface Area: 92.08 Å^2
• Rotatable Bonds: 6