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

• ChemBase ID: 735471
• 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)c1ccc(c3[nH]ncc3)cc1)C2
• Canonical SMILES: CN1CC(=O)N2[C@H](C1=O)C[C@H](C2)NC(=O)c1ccc(cc1)c1[nH]ncc1
• InChI: InChI=1S/C18H19N5O3/c1-22-10-16(24)23-9-13(8-15(23)18(22)26)20-17(25)12-4-2-11(3-5-12)14-6-7-19-21-14/h2-7,13,15H,8-10H2,1H3,(H,19,21)(H,20,25)/t13-,15+/m1/s1
• InChIKey: LSYXMYYMWZZOET-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7R,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-4-(1H-pyrazol-5-yl)benzamide
• IUPAC Traditional name: N-[(7R,8aS)-2-methyl-1,4-dioxo-tetrahydro-3H-pyrrolo[1,2-a]piperazin-7-yl]-4-(2H-pyrazol-3-yl)benzamide
• Synonyms: N-[(7R,8aS)-2-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-4-(1H-pyrazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.781168
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.85575795
• LogD (pH = 7.4): -0.85562795
• Log P: -0.85560846
• Molar Refractivity: 94.4775 cm^3
• Polarizability: 36.620426 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: -1.19
• LOG S: -2.07
• Polar Surface Area: 98.4 Å^2
• Rotatable Bonds: 3