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

• ChemBase ID: 790372
• Molecular Formular: C17H22ClN3O2
• Molecular Mass: 335.82848
• Monoisotopic Mass: 335.14005464
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1c(Cl)cccc1)C(C)C
• Canonical SMILES: CC([C@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1ccccc1Cl)C
• InChI: InChI=1S/C17H22ClN3O2/c1-10(2)15-17(23)21-9-12(7-14(21)16(22)20-15)19-8-11-5-3-4-6-13(11)18/h3-6,10,12,14-15,19H,7-9H2,1-2H3,(H,20,22)/t12-,14-,15+/m0/s1
• InChIKey: KKKWBYKDAPUMOF-AEGPPILISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.580447
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9346592
• LogD (pH = 7.4): 0.798503
• Log P: 1.5936416
• Molar Refractivity: 88.4469 cm^3
• Polarizability: 34.956013 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.65
• LOG S: -0.88
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3