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

• ChemBase ID: 542768
• Molecular Formular: C15H19N3O4S
• Molecular Mass: 337.39406
• Monoisotopic Mass: 337.1096271
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cnccc3)CCN([C@@H]2C1)C(=O)CC
• Canonical SMILES: CCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cccnc1
• InChI: InChI=1S/C15H19N3O4S/c1-2-14(19)17-6-7-18(13-10-23(21,22)9-12(13)17)15(20)11-4-3-5-16-8-11/h3-5,8,12-13H,2,6-7,9-10H2,1H3/t12-,13+/m1/s1
• InChIKey: CLUTXWKADFSZLD-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.3969034
• LogD (pH = 7.4): -1.3920557
• Log P: -1.3919935
• Molar Refractivity: 82.6633 cm^3
• Polarizability: 32.870056 Å^3
• Polar Surface Area: 87.65 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: -1.55
• LOG S: -1.65
• Polar Surface Area: 87.65 Å^2
• Rotatable Bonds: 2