N-[(7R,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-3-(1H-imidazol-2-yl)benzamide

• ChemBase ID: 845962
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@@H](NC(=O)c1cc(c3ncc[nH]3)ccc1)C2
• Canonical SMILES: CN1CC(=O)N2[C@H](C1=O)C[C@H](C2)NC(=O)c1cccc(c1)c1[nH]ccn1
• InChI: InChI=1S/C18H19N5O3/c1-22-10-15(24)23-9-13(8-14(23)18(22)26)21-17(25)12-4-2-3-11(7-12)16-19-5-6-20-16/h2-7,13-14H,8-10H2,1H3,(H,19,20)(H,21,25)/t13-,14+/m1/s1
• InChIKey: JAGDOTSXQGCDPV-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.62233
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4851056
• LogD (pH = 7.4): -0.8492312
• Log P: -0.82071877
• Molar Refractivity: 103.8328 cm^3
• Polarizability: 35.970753 Å^3
• Polar Surface Area: 98.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.15
• LOG S: -2.1
• Polar Surface Area: 98.4 Å^2
• Rotatable Bonds: 3