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

• ChemBase ID: 786253
• Molecular Formular: C15H20ClN3O2S
• Molecular Mass: 341.8562
• Monoisotopic Mass: 341.09647558
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1sc(cc1)Cl)CCC
• Canonical SMILES: CCC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1ccc(s1)Cl
• InChI: InChI=1S/C15H20ClN3O2S/c1-2-3-11-15(21)19-8-9(6-12(19)14(20)18-11)17-7-10-4-5-13(16)22-10/h4-5,9,11-12,17H,2-3,6-8H2,1H3,(H,18,20)/t9-,11-,12-/m0/s1
• InChIKey: QFWSDZKVTOVHIH-DLOVCJGASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,7S,8aS)-7-{[(5-chlorothiophen-2-yl)methyl]amino}-3-propyl-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3S,7S,8aS)-7-{[(5-chlorothiophen-2-yl)methyl]amino}-3-propyl-hexahydropyrrolo[1,2-a]piperazine-1,4-dione
• Synonyms: (3S,7S,8aS)-7-{[(5-chloro-2-thienyl)methyl]amino}-3-propylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.373848
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.80129105
• LogD (pH = 7.4): 0.93022025
• Log P: 1.7521148
• Molar Refractivity: 84.6261 cm^3
• Polarizability: 33.7244 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: 2.46
• LOG S: -1.67
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3