N-[(7R,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-3-methyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 360822
• Molecular Formular: C13H17N5O3
• Molecular Mass: 291.30578
• Monoisotopic Mass: 291.13313943
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@@H](NC(=O)c1[nH]nc(c1)C)C2
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N[C@@H]1C[C@@H]2N(C1)C(=O)CN(C2=O)C
• InChI: InChI=1S/C13H17N5O3/c1-7-3-9(16-15-7)12(20)14-8-4-10-13(21)17(2)6-11(19)18(10)5-8/h3,8,10H,4-6H2,1-2H3,(H,14,20)(H,15,16)/t8-,10+/m1/s1
• InChIKey: YZBONJFZKFVDEH-SCZZXKLOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.872098
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3716514
• LogD (pH = 7.4): -2.3728921
• Log P: -2.3714638
• Molar Refractivity: 73.9328 cm^3
• Polarizability: 27.58062 Å^3
• Polar Surface Area: 98.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -3.06
• LOG S: -0.02
• Polar Surface Area: 98.4 Å^2
• Rotatable Bonds: 2