(3S,7S,8aS)-3-(4-aminobutyl)-7-(benzylamino)-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase ID: 481596
• Molecular Formular: C18H26N4O2
• Molecular Mass: 330.42464
• Monoisotopic Mass: 330.20557609
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1ccccc1)CCCCN
• Canonical SMILES: NCCCC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1ccccc1
• InChI: InChI=1S/C18H26N4O2/c19-9-5-4-8-15-18(24)22-12-14(10-16(22)17(23)21-15)20-11-13-6-2-1-3-7-13/h1-3,6-7,14-16,20H,4-5,8-12,19H2,(H,21,23)/t14-,15-,16-/m0/s1
• InChIKey: SHAYDUIRMBBFHQ-JYJNAYRXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,7S,8aS)-3-(4-aminobutyl)-7-(benzylamino)-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3S,7S,8aS)-3-(4-aminobutyl)-7-(benzylamino)-hexahydropyrrolo[1,2-a]piperazine-1,4-dione
• Synonyms: (3S,7S,8aS)-3-(4-aminobutyl)-7-(benzylamino)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.511927
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -6.0624366
• LogD (pH = 7.4): -4.1265507
• Log P: -0.2149215
• Molar Refractivity: 91.9587 cm^3
• Polarizability: 36.437214 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: 0.71
• LOG S: 0.4
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 7