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

• ChemBase ID: 694946
• Molecular Formular: C17H23N5O3
• Molecular Mass: 345.39622
• Monoisotopic Mass: 345.18008962
• SMILES: c1(C(=O)N[C@H]2C[C@@H]3N(C(=O)CNC3=O)C2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C1CNC(=O)[C@H]2N1C[C@H](C2)NC(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C17H23N5O3/c23-14-8-18-17(25)13-6-11(9-22(13)14)20-16(24)12-7-19-21-15(12)10-4-2-1-3-5-10/h7,10-11,13H,1-6,8-9H2,(H,18,25)(H,19,21)(H,20,24)/t11-,13-/m0/s1
• InChIKey: TXPWDPKPGWMWRD-AAEUAGOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7S,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-3-cyclohexyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[(7S,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-3-cyclohexyl-1H-pyrazole-4-carboxamide
• Synonyms: 3-cyclohexyl-N-[(7S,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.178081
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.40175864
• LogD (pH = 7.4): -0.40233752
• Log P: -0.40163866
• Molar Refractivity: 90.3608 cm^3
• Polarizability: 34.167786 Å^3
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.1
• LOG S: -2.09
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 3