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

• ChemBase ID: 781633
• Molecular Formular: C16H23N3O2S
• Molecular Mass: 321.43772
• Monoisotopic Mass: 321.15109799
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1sccc1)CC(C)C
• Canonical SMILES: CC(C[C@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1cccs1)C
• InChI: InChI=1S/C16H23N3O2S/c1-10(2)6-13-16(21)19-9-11(7-14(19)15(20)18-13)17-8-12-4-3-5-22-12/h3-5,10-11,13-14,17H,6-9H2,1-2H3,(H,18,20)/t11-,13+,14-/m0/s1
• InChIKey: NSFHNWAPHIUUMY-YUTCNCBUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.301185
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5106206
• LogD (pH = 7.4): 0.1731209
• Log P: 1.2690932
• Molar Refractivity: 85.21 cm^3
• Polarizability: 33.58811 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.11
• LOG S: -0.64
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4