(4aR,7aS)-1-[2-(dimethylamino)acetyl]-4-(piperidine-1-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 332642
• Molecular Formular: C16H28N4O4S
• Molecular Mass: 372.48292
• Monoisotopic Mass: 372.1831264
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)N3CCCCC3)CCN([C@@H]2C1)C(=O)CN(C)C
• Canonical SMILES: CN(CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)N1CCCCC1)C
• InChI: InChI=1S/C16H28N4O4S/c1-17(2)10-15(21)19-8-9-20(14-12-25(23,24)11-13(14)19)16(22)18-6-4-3-5-7-18/h13-14H,3-12H2,1-2H3/t13-,14+/m1/s1
• InChIKey: YMQBJZHYXLAFAA-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-[2-(dimethylamino)acetyl]-4-(piperidine-1-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-[2-(dimethylamino)acetyl]-4-(piperidine-1-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: 2-[(4aR*,7aS*)-6,6-dioxido-4-(piperidin-1-ylcarbonyl)hexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N,N-dimethyl-2-oxoethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.5693254
• LogD (pH = 7.4): -1.894543
• Log P: -1.8733602
• Molar Refractivity: 93.5639 cm^3
• Polarizability: 37.364555 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: -0.17
• LOG S: -3.08
• Polar Surface Area: 81.24 Å^2
• Rotatable Bonds: 2