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

• ChemBase ID: 573097
• Molecular Formular: C22H27N5O4
• Molecular Mass: 425.48088
• Monoisotopic Mass: 425.20630437
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1c(n(nc1)c1ccccc1)CCC)C2)[C@@H](O)C
• Canonical SMILES: CCCc1c(cnn1c1ccccc1)C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)[C@@H](O)C
• InChI: InChI=1S/C22H27N5O4/c1-3-7-17-16(11-23-27(17)15-8-5-4-6-9-15)20(29)24-14-10-18-21(30)25-19(13(2)28)22(31)26(18)12-14/h4-6,8-9,11,13-14,18-19,28H,3,7,10,12H2,1-2H3,(H,24,29)(H,25,30)/t13-,14-,18-,19+/m0/s1
• InChIKey: XNYYONFCIZJCNV-KODHJQJWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.367923
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.24018279
• LogD (pH = 7.4): 0.23979093
• Log P: 0.24020517
• Molar Refractivity: 113.9725 cm^3
• Polarizability: 43.88489 Å^3
• Polar Surface Area: 116.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.35
• LOG S: -2.65
• Polar Surface Area: 116.56 Å^2
• Rotatable Bonds: 4