(3S,8aS)-3-[2-(methylsulfanyl)ethyl]-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase ID: 219431
• Molecular Formular: C10H16N2O2S
• Molecular Mass: 228.31124
• Monoisotopic Mass: 228.09324876
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1CCC2)CCSC
• Canonical SMILES: CSCC[C@@H]1NC(=O)[C@H]2N(C1=O)CCC2
• InChI: InChI=1S/C10H16N2O2S/c1-15-6-4-7-10(14)12-5-2-3-8(12)9(13)11-7/h7-8H,2-6H2,1H3,(H,11,13)/t7-,8-/m0/s1
• InChIKey: VFVAGPWBFWJBMN-YUMQZZPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,8aS)-3-[2-(methylsulfanyl)ethyl]-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3S,8aS)-3-[2-(methylsulfanyl)ethyl]-hexahydropyrrolo[1,2-a]piperazine-1,4-dione

Database IDs

• PubChem SID: 164275341
• PubChem CID: 6502027

CALCULATED PROPERTIES

• Acid pKa: 11.318111
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.14894463
• LogD (pH = 7.4): -0.1489905
• Log P: -0.14894404
• Molar Refractivity: 59.3726 cm^3
• Polarizability: 23.208319 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds