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

• ChemBase ID: 755654
• Molecular Formular: C24H32N6O3
• Molecular Mass: 452.54928
• Monoisotopic Mass: 452.25358891
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1c(n(nc1)c1ccccc1)CCC)C2)CCCCN
• Canonical SMILES: NCCCC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1cnn(c1CCC)c1ccccc1
• InChI: InChI=1S/C24H32N6O3/c1-2-8-20-18(14-26-30(20)17-9-4-3-5-10-17)22(31)27-16-13-21-23(32)28-19(11-6-7-12-25)24(33)29(21)15-16/h3-5,9-10,14,16,19,21H,2,6-8,11-13,15,25H2,1H3,(H,27,31)(H,28,32)/t16-,19-,21-/m0/s1
• InChIKey: FQJUAWJHMPVRMF-LRQRDZAKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.037753
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.2849956
• LogD (pH = 7.4): -1.8546603
• Log P: 0.3828729
• Molar Refractivity: 125.3222 cm^3
• Polarizability: 48.44419 Å^3
• Polar Surface Area: 122.35 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.69
• LOG S: -2.67
• Polar Surface Area: 122.35 Å^2
• Rotatable Bonds: 7