(3S,7S,8aS)-7-({[1-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl}amino)-3-(propan-2-yl)-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase ID: 602302
• Molecular Formular: C20H24ClN5O2
• Molecular Mass: 401.88986
• Monoisotopic Mass: 401.16185271
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1cn(nc1)c1cc(Cl)ccc1)C(C)C
• Canonical SMILES: Clc1cccc(c1)n1ncc(c1)CN[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)C(C)C
• InChI: InChI=1S/C20H24ClN5O2/c1-12(2)18-20(28)25-11-15(7-17(25)19(27)24-18)22-8-13-9-23-26(10-13)16-5-3-4-14(21)6-16/h3-6,9-10,12,15,17-18,22H,7-8,11H2,1-2H3,(H,24,27)/t15-,17-,18-/m0/s1
• InChIKey: RMYXRYBAUHDBII-SZMVWBNQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,7S,8aS)-7-({[1-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl}amino)-3-(propan-2-yl)-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3S,7S,8aS)-7-({[1-(3-chlorophenyl)pyrazol-4-yl]methyl}amino)-3-isopropyl-hexahydropyrrolo[1,2-a]piperazine-1,4-dione
• Synonyms: (3S,7S,8aS)-7-({[1-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl}amino)-3-isopropylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.081621
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9748538
• LogD (pH = 7.4): 0.7446268
• Log P: 1.67946
• Molar Refractivity: 106.8086 cm^3
• Polarizability: 42.026733 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.9
• LOG S: -2.86
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4