(4aS,7aR)-4-[2-(dimethylamino)acetyl]-6,6-dioxo-N-(propan-2-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase ID: 784184
• Molecular Formular: C14H26N4O4S
• Molecular Mass: 346.44564
• Monoisotopic Mass: 346.16747633
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)NC(C)C)CCN2C(=O)CN(C)C)C1
• Canonical SMILES: CC(NC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)CN(C)C)C
• InChI: InChI=1S/C14H26N4O4S/c1-10(2)15-14(20)18-6-5-17(13(19)7-16(3)4)11-8-23(21,22)9-12(11)18/h10-12H,5-9H2,1-4H3,(H,15,20)/t11-,12+/m1/s1
• InChIKey: JJZCPNHQJBFLGV-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-4-[2-(dimethylamino)acetyl]-6,6-dioxo-N-(propan-2-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC Traditional name: (4aS,7aR)-4-[2-(dimethylamino)acetyl]-N-isopropyl-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• Synonyms: (4aS*,7aR*)-4-(N,N-dimethylglycyl)-N-isopropylhexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.899003
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.8699841
• LogD (pH = 7.4): -2.1952024
• Log P: -2.1740193
• Molar Refractivity: 85.6926 cm^3
• Polarizability: 34.420647 Å^3
• Polar Surface Area: 90.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.68
• LOG S: -2.46
• Polar Surface Area: 90.03 Å^2
• Rotatable Bonds: 3