N-[(3S,7S,8aS)-3-ethyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-phenyl-5-propyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 596452
• Molecular Formular: C22H27N5O3
• Molecular Mass: 409.48148
• Monoisotopic Mass: 409.21138975
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1c(n(nc1)c1ccccc1)CCC)C2)CC
• Canonical SMILES: CCCc1c(cnn1c1ccccc1)C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)CC
• InChI: InChI=1S/C22H27N5O3/c1-3-8-18-16(12-23-27(18)15-9-6-5-7-10-15)20(28)24-14-11-19-21(29)25-17(4-2)22(30)26(19)13-14/h5-7,9-10,12,14,17,19H,3-4,8,11,13H2,1-2H3,(H,24,28)(H,25,29)/t14-,17-,19-/m0/s1
• InChIKey: DRUNITZOAMSJEN-FNHZYXHNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,7S,8aS)-3-ethyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-phenyl-5-propyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[(3S,7S,8aS)-3-ethyl-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-phenyl-5-propylpyrazole-4-carboxamide
• Synonyms: N-[(3S,7S,8aS)-3-ethyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-1-phenyl-5-propyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.778374
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3930433
• LogD (pH = 7.4): 1.3929013
• Log P: 1.3930625
• Molar Refractivity: 112.534 cm^3
• Polarizability: 43.239864 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.52
• LOG S: -3.62
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 3