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

• ChemBase ID: 831547
• Molecular Formular: C17H25N3O3S
• Molecular Mass: 351.4637
• Monoisotopic Mass: 351.16166268
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)c3ncccc3)CCN([C@H]2C1)CCC(C)C
• Canonical SMILES: CC(CCN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)c1ccccn1)C
• InChI: InChI=1S/C17H25N3O3S/c1-13(2)6-8-19-9-10-20(16-12-24(22,23)11-15(16)19)17(21)14-5-3-4-7-18-14/h3-5,7,13,15-16H,6,8-12H2,1-2H3/t15-,16+/m0/s1
• InChIKey: WHSZBQOPEBTPLM-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-(3-methylbutyl)-4-(pyridine-2-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-(3-methylbutyl)-4-(pyridine-2-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aS*,7aR*)-1-(3-methylbutyl)-4-(2-pyridinylcarbonyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.28529862
• LogD (pH = 7.4): 0.66939753
• Log P: 0.6773448
• Molar Refractivity: 91.8154 cm^3
• Polarizability: 36.7943 Å^3
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.77
• LOG S: -2.42
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 4