(4aR,7aS)-1-(2-methylpropanoyl)-4-[3-(thiophen-3-yl)propanoyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 357804
• Molecular Formular: C17H24N2O4S2
• Molecular Mass: 384.51346
• Monoisotopic Mass: 384.11774926
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C(C)C)CCN([C@H]2C1)C(=O)CCc1cscc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C(C)C)CCc1cscc1
• InChI: InChI=1S/C17H24N2O4S2/c1-12(2)17(21)19-7-6-18(14-10-25(22,23)11-15(14)19)16(20)4-3-13-5-8-24-9-13/h5,8-9,12,14-15H,3-4,6-7,10-11H2,1-2H3/t14-,15+/m0/s1
• InChIKey: KBFCYFBKPDLODW-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-(2-methylpropanoyl)-4-[3-(thiophen-3-yl)propanoyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-(2-methylpropanoyl)-4-[3-(thiophen-3-yl)propanoyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-isobutyryl-4-[3-(3-thienyl)propanoyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5738406
• LogD (pH = 7.4): 0.5738412
• Log P: 0.5738412
• Molar Refractivity: 95.1529 cm^3
• Polarizability: 38.147743 Å^3
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.16
• LOG S: -2.99
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 4