(4aS,7aR)-4-[(dimethylcarbamoyl)methyl]-N,N-dimethyl-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase ID: 511439
• Molecular Formular: C13H24N4O4S
• Molecular Mass: 332.41906
• Monoisotopic Mass: 332.15182627
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)N(C)C)CCN([C@@H]2C1)CC(=O)N(C)C
• Canonical SMILES: O=C(N(C)C)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)N(C)C
• InChI: InChI=1S/C13H24N4O4S/c1-14(2)12(18)7-16-5-6-17(13(19)15(3)4)11-9-22(20,21)8-10(11)16/h10-11H,5-9H2,1-4H3/t10-,11+/m1/s1
• InChIKey: ZUGGDGHGDKZSKY-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-4-[(dimethylcarbamoyl)methyl]-N,N-dimethyl-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC Traditional name: (4aS,7aR)-4-[(dimethylcarbamoyl)methyl]-N,N-dimethyl-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• Synonyms: (4aS*,7aR*)-4-[2-(dimethylamino)-2-oxoethyl]-N,N-dimethylhexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.7317045
• LogD (pH = 7.4): -2.7238276
• Log P: -2.7237263
• Molar Refractivity: 81.4219 cm^3
• Polarizability: 32.59477 Å^3
• Polar Surface Area: 81.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.83
• LOG S: -2.23
• Polar Surface Area: 81.24 Å^2
• Rotatable Bonds: 2