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

• ChemBase ID: 348190
• Molecular Formular: C22H24ClN3O3
• Molecular Mass: 413.89726
• Monoisotopic Mass: 413.15061932
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1ccc(Cl)cc1)COCc1ccccc1
• Canonical SMILES: Clc1ccc(cc1)CN[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)COCc1ccccc1
• InChI: InChI=1S/C22H24ClN3O3/c23-17-8-6-15(7-9-17)11-24-18-10-20-21(27)25-19(22(28)26(20)12-18)14-29-13-16-4-2-1-3-5-16/h1-9,18-20,24H,10-14H2,(H,25,27)/t18-,19-,20-/m0/s1
• InChIKey: AOLDMZKDZJYSHZ-UFYCRDLUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.626656
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9174084
• LogD (pH = 7.4): 0.66484046
• Log P: 1.918196
• Molar Refractivity: 110.3588 cm^3
• Polarizability: 43.385395 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.37
• LOG S: -2.46
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7