5-{[(7S,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]carbamoyl}-2,1,3-benzoxadiazol-1-ium-1-olate

• ChemBase ID: 554973
• Molecular Formular: C15H15N5O5
• Molecular Mass: 345.3101
• Monoisotopic Mass: 345.10731861
• SMILES: [n+]1(c2c(no1)cc(C(=O)N[C@H]1C[C@@H]3N(C(=O)CN(C3=O)C)C1)cc2)[O-]
• Canonical SMILES: CN1CC(=O)N2[C@H](C1=O)C[C@@H](C2)NC(=O)c1ccc2c(c1)no[n+]2[O-]
• InChI: InChI=1S/C15H15N5O5/c1-18-7-13(21)19-6-9(5-12(19)15(18)23)16-14(22)8-2-3-11-10(4-8)17-25-20(11)24/h2-4,9,12H,5-7H2,1H3,(H,16,22)/t9-,12-/m0/s1
• InChIKey: HPTGWYMJBYPTBC-CABZTGNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(7S,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]carbamoyl}-2,1,3-benzoxadiazol-1-ium-1-olate
• IUPAC Traditional name: 5-{[(7S,8aS)-2-methyl-1,4-dioxo-tetrahydro-3H-pyrrolo[1,2-a]piperazin-7-yl]carbamoyl}-2,1,3-benzoxadiazol-1-ium-1-olate
• Synonyms: N-[(7S,8aS)-2-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-2,1,3-benzoxadiazole-5-carboxamide 1-oxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.170595
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5505002
• LogD (pH = 7.4): -2.5505002
• Log P: -2.5505
• Molar Refractivity: 105.6557 cm^3
• Polarizability: 32.16134 Å^3
• Polar Surface Area: 122.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.87
• LOG S: -1.44
• Polar Surface Area: 122.69 Å^2
• Rotatable Bonds: 2