(4aR,7aS)-1-propyl-4-[2-(pyridin-3-yl)acetyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 772680
• Molecular Formular: C16H23N3O3S
• Molecular Mass: 337.43712
• Monoisotopic Mass: 337.14601261
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cc3cnccc3)CCN([C@@H]2C1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Cc1cccnc1
• InChI: InChI=1S/C16H23N3O3S/c1-2-6-18-7-8-19(15-12-23(21,22)11-14(15)18)16(20)9-13-4-3-5-17-10-13/h3-5,10,14-15H,2,6-9,11-12H2,1H3/t14-,15+/m1/s1
• InChIKey: AZGQXCZJMSKTTO-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-propyl-4-[2-(pyridin-3-yl)acetyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-propyl-4-[2-(pyridin-3-yl)acetyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-propyl-4-(3-pyridinylacetyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.84114534
• LogD (pH = 7.4): -0.46659684
• Log P: -0.45992792
• Molar Refractivity: 87.0892 cm^3
• Polarizability: 35.162167 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: 0.26
• LOG S: -1.89
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 4