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

• ChemBase ID: 746317
• Molecular Formular: C19H20N4O3
• Molecular Mass: 352.3871
• Monoisotopic Mass: 352.15354052
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@H](NC(=O)c1ccc(n3cccc3)cc1)C2
• Canonical SMILES: CN1CC(=O)N2[C@H](C1=O)C[C@@H](C2)NC(=O)c1ccc(cc1)n1cccc1
• InChI: InChI=1S/C19H20N4O3/c1-21-12-17(24)23-11-14(10-16(23)19(21)26)20-18(25)13-4-6-15(7-5-13)22-8-2-3-9-22/h2-9,14,16H,10-12H2,1H3,(H,20,25)/t14-,16-/m0/s1
• InChIKey: GKPPZAFVGFREDZ-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.661988
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.23449932
• LogD (pH = 7.4): 0.23449966
• Log P: 0.23449966
• Molar Refractivity: 105.5288 cm^3
• Polarizability: 36.84795 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: -0.22
• LOG S: -2.89
• Polar Surface Area: 74.65 Å^2
• Rotatable Bonds: 3