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

• ChemBase ID: 617963
• Molecular Formular: C18H24ClN3O2
• Molecular Mass: 349.85506
• Monoisotopic Mass: 349.1557047
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1ccc(Cl)cc1)CC(C)C
• Canonical SMILES: CC(C[C@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1ccc(cc1)Cl)C
• InChI: InChI=1S/C18H24ClN3O2/c1-11(2)7-15-18(24)22-10-14(8-16(22)17(23)21-15)20-9-12-3-5-13(19)6-4-12/h3-6,11,14-16,20H,7-10H2,1-2H3,(H,21,23)/t14-,15+,16-/m0/s1
• InChIKey: APGKVOSGYVGKCQ-XHSDSOJGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.06718
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.98423827
• LogD (pH = 7.4): 0.59801084
• Log P: 1.9602566
• Molar Refractivity: 93.1249 cm^3
• Polarizability: 36.7879 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.18
• LOG S: -1.38
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4