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

• ChemBase ID: 832444
• Molecular Formular: C13H19N3O4
• Molecular Mass: 281.30766
• Monoisotopic Mass: 281.1375561
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@@H](NC(=O)[C@H]1OCCC1)C2
• Canonical SMILES: CN1CC(=O)N2[C@H](C1=O)C[C@H](C2)NC(=O)[C@@H]1CCCO1
• InChI: InChI=1S/C13H19N3O4/c1-15-7-11(17)16-6-8(5-9(16)13(15)19)14-12(18)10-3-2-4-20-10/h8-10H,2-7H2,1H3,(H,14,18)/t8-,9+,10+/m1/s1
• InChIKey: NYMPWXJEQKGSKK-UTLUCORTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.922723
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.137561
• LogD (pH = 7.4): -2.1375613
• Log P: -2.137561
• Molar Refractivity: 68.8456 cm^3
• Polarizability: 26.946053 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -3.32
• LOG S: 0.27
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 2