(3S,7S,8aS)-3-(4-aminobutyl)-7-{[(2,5-dimethylphenyl)methyl]amino}-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase ID: 552270
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1c(ccc(c1)C)C)CCCCN
• Canonical SMILES: NCCCC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1cc(C)ccc1C
• InChI: InChI=1S/C20H30N4O2/c1-13-6-7-14(2)15(9-13)11-22-16-10-18-19(25)23-17(5-3-4-8-21)20(26)24(18)12-16/h6-7,9,16-18,22H,3-5,8,10-12,21H2,1-2H3,(H,23,25)/t16-,17-,18-/m0/s1
• InChIKey: JDOTZPJTGMNRMA-BZSNNMDCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,7S,8aS)-3-(4-aminobutyl)-7-{[(2,5-dimethylphenyl)methyl]amino}-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3S,7S,8aS)-3-(4-aminobutyl)-7-{[(2,5-dimethylphenyl)methyl]amino}-hexahydropyrrolo[1,2-a]piperazine-1,4-dione
• Synonyms: (3S,7S,8aS)-3-(4-aminobutyl)-7-[(2,5-dimethylbenzyl)amino]hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.4905405
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -5.0683017
• LogD (pH = 7.4): -3.1790395
• Log P: 0.80704886
• Molar Refractivity: 102.0411 cm^3
• Polarizability: 39.964928 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.65
• LOG S: -0.33
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 7