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

• ChemBase ID: 361306
• Molecular Formular: C13H16ClN3O3S
• Molecular Mass: 329.80244
• Monoisotopic Mass: 329.06009007
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1sc(cc1)Cl)CO
• Canonical SMILES: OC[C@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1ccc(s1)Cl
• InChI: InChI=1S/C13H16ClN3O3S/c14-11-2-1-8(21-11)4-15-7-3-10-12(19)16-9(6-18)13(20)17(10)5-7/h1-2,7,9-10,15,18H,3-6H2,(H,16,19)/t7-,9+,10-/m0/s1
• InChIKey: VPBWDYTWVVZAMA-SFGNSQDASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.851736
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.8144572
• LogD (pH = 7.4): -1.0847186
• Log P: -0.37748003
• Molar Refractivity: 77.0448 cm^3
• Polarizability: 30.74933 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.46
• LOG S: -0.08
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 4