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

• ChemBase ID: 858423
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1ccc(cc1)C)CCCCN
• Canonical SMILES: NCCCC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1ccc(cc1)C
• InChI: InChI=1S/C19H28N4O2/c1-13-5-7-14(8-6-13)11-21-15-10-17-18(24)22-16(4-2-3-9-20)19(25)23(17)12-15/h5-8,15-17,21H,2-4,9-12,20H2,1H3,(H,22,24)/t15-,16-,17-/m0/s1
• InChIKey: OXGXHXBQBLHQKO-ULQDDVLXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Donor: 3
• LogD (pH = 5.5): -5.5657573
• LogD (pH = 7.4): -3.6527236
• Log P: 0.3026412
• Molar Refractivity: 96.9999 cm^3
• Polarizability: 38.200996 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 11.531002
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 3
• Log P: 1.21
• LOG S: -0.09
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4