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

• ChemBase ID: 778207
• Molecular Formular: C17H25N3O3S
• Molecular Mass: 351.4637
• Monoisotopic Mass: 351.16166268
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CC(C)C)CCN([C@@H]2C1)Cc1ncccc1
• Canonical SMILES: CC(CC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccn1)C
• InChI: InChI=1S/C17H25N3O3S/c1-13(2)9-17(21)20-8-7-19(10-14-5-3-4-6-18-14)15-11-24(22,23)12-16(15)20/h3-6,13,15-16H,7-12H2,1-2H3/t15-,16+/m1/s1
• InChIKey: XQKBNFRXOIJADV-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.039254438
• LogD (pH = 7.4): 0.06414331
• Log P: 0.064470515
• Molar Refractivity: 90.9616 cm^3
• Polarizability: 36.99784 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: 0.5
• LOG S: -0.89
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 4