N-[(7S,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-4-(1H-1,2,4-triazol-5-yl)benzamide

• ChemBase ID: 719497
• Molecular Formular: C17H18N6O3
• Molecular Mass: 354.36322
• Monoisotopic Mass: 354.14403847
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@H](NC(=O)c1ccc(c3ncn[nH]3)cc1)C2
• Canonical SMILES: CN1CC(=O)N2[C@H](C1=O)C[C@@H](C2)NC(=O)c1ccc(cc1)c1[nH]ncn1
• InChI: InChI=1S/C17H18N6O3/c1-22-8-14(24)23-7-12(6-13(23)17(22)26)20-16(25)11-4-2-10(3-5-11)15-18-9-19-21-15/h2-5,9,12-13H,6-8H2,1H3,(H,20,25)(H,18,19,21)/t12-,13-/m0/s1
• InChIKey: DGZORCNZGXRZGD-STQMWFEESA-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-1,2,4-triazol-5-yl)benzamide
• IUPAC Traditional name: N-[(7S,8aS)-2-methyl-1,4-dioxo-tetrahydro-3H-pyrrolo[1,2-a]piperazin-7-yl]-4-(2H-1,2,4-triazol-3-yl)benzamide
• Synonyms: N-[(7S,8aS)-2-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-4-(1H-1,2,4-triazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.2485075
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0854478
• LogD (pH = 7.4): -1.1406506
• Log P: -1.0845844
• Molar Refractivity: 103.7395 cm^3
• Polarizability: 35.119404 Å^3
• Polar Surface Area: 111.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.42
• LOG S: -1.88
• Polar Surface Area: 111.29 Å^2
• Rotatable Bonds: 3