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

• ChemBase ID: 319822
• Molecular Formular: C16H24N4O2S
• Molecular Mass: 336.45236
• Monoisotopic Mass: 336.16199703
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1cscc1)CCCCN
• Canonical SMILES: NCCCC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1ccsc1
• InChI: InChI=1S/C16H24N4O2S/c17-5-2-1-3-13-16(22)20-9-12(7-14(20)15(21)19-13)18-8-11-4-6-23-10-11/h4,6,10,12-14,18H,1-3,5,7-9,17H2,(H,19,21)/t12-,13-,14-/m0/s1
• InChIKey: YMAUABPUSKKBLX-IHRRRGAJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.382282
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -6.1192946
• LogD (pH = 7.4): -4.042431
• Log P: -0.4681211
• Molar Refractivity: 89.0645 cm^3
• Polarizability: 35.114887 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: 0.35
• LOG S: 0.4
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 7