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

• ChemBase ID: 504141
• Molecular Formular: C22H34N4O2
• Molecular Mass: 386.53096
• Monoisotopic Mass: 386.26817635
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1ccc(C(C)(C)C)cc1)CCCCN
• Canonical SMILES: NCCCC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C22H34N4O2/c1-22(2,3)16-9-7-15(8-10-16)13-24-17-12-19-20(27)25-18(6-4-5-11-23)21(28)26(19)14-17/h7-10,17-19,24H,4-6,11-14,23H2,1-3H3,(H,25,27)/t17-,18-,19-/m0/s1
• InChIKey: GVQJQZIGUKIESB-FHWLQOOXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.512568
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.524562
• LogD (pH = 7.4): -2.5981436
• Log P: 1.3301047
• Molar Refractivity: 110.6246 cm^3
• Polarizability: 43.72376 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.53
• LOG S: -0.94
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 8