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

• ChemBase ID: 326992
• Molecular Formular: C16H22N4O3
• Molecular Mass: 318.37088
• Monoisotopic Mass: 318.16919058
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@@H](NC(=O)C(n1cccc1)(C)C)C2
• Canonical SMILES: CN1CC(=O)N2[C@H](C1=O)C[C@H](C2)NC(=O)C(n1cccc1)(C)C
• InChI: InChI=1S/C16H22N4O3/c1-16(2,19-6-4-5-7-19)15(23)17-11-8-12-14(22)18(3)10-13(21)20(12)9-11/h4-7,11-12H,8-10H2,1-3H3,(H,17,23)/t11-,12+/m1/s1
• InChIKey: FIZCSDDYOCTHHS-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.15109
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6015282
• LogD (pH = 7.4): -0.6015283
• Log P: -0.6015282
• Molar Refractivity: 83.4675 cm^3
• Polarizability: 32.357224 Å^3
• Polar Surface Area: 74.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -1.39
• LOG S: -1.65
• Polar Surface Area: 74.65 Å^2
• Rotatable Bonds: 3