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

• ChemBase ID: 836395
• Molecular Formular: C24H24ClN5O3
• Molecular Mass: 465.93206
• Monoisotopic Mass: 465.15676733
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1cn(nc1)c1cc(Cl)ccc1)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)C[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1cnn(c1)c1cccc(c1)Cl
• InChI: InChI=1S/C24H24ClN5O3/c25-17-2-1-3-19(9-17)30-13-16(12-27-30)11-26-18-10-22-23(32)28-21(24(33)29(22)14-18)8-15-4-6-20(31)7-5-15/h1-7,9,12-13,18,21-22,26,31H,8,10-11,14H2,(H,28,32)/t18-,21-,22-/m0/s1
• InChIKey: LHSBLULJLNKORF-NYVOZVTQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.511531
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.5083124
• LogD (pH = 7.4): 1.2082067
• Log P: 1.9475198
• Molar Refractivity: 124.4129 cm^3
• Polarizability: 48.54078 Å^3
• Polar Surface Area: 99.49 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: 2.73
• LOG S: -3.16
• Polar Surface Area: 99.49 Å^2
• Rotatable Bonds: 6