N-[(7R,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-oxobutanamide

• ChemBase ID: 606757
• Molecular Formular: C12H17N3O4
• Molecular Mass: 267.28108
• Monoisotopic Mass: 267.12190604
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@@H](NC(=O)C(=O)CC)C2
• Canonical SMILES: CCC(=O)C(=O)N[C@@H]1C[C@@H]2N(C1)C(=O)CN(C2=O)C
• InChI: InChI=1S/C12H17N3O4/c1-3-9(16)11(18)13-7-4-8-12(19)14(2)6-10(17)15(8)5-7/h7-8H,3-6H2,1-2H3,(H,13,18)/t7-,8+/m1/s1
• InChIKey: XXIBFPWCAPHIRQ-SFYZADRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7R,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-oxobutanamide
• IUPAC Traditional name: N-[(7R,8aS)-2-methyl-1,4-dioxo-tetrahydro-3H-pyrrolo[1,2-a]piperazin-7-yl]-2-oxobutanamide
• Synonyms: N-[(7R,8aS)-2-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-2-oxobutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.360088
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5914379
• LogD (pH = 7.4): -1.5914421
• Log P: -1.5914379
• Molar Refractivity: 65.0788 cm^3
• Polarizability: 25.227196 Å^3
• Polar Surface Area: 86.79 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: -2.53
• LOG S: -0.3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 3