(4aR,7aS)-1-ethyl-4-(3-methoxy-5-methylthiophene-2-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 441267
• Molecular Formular: C15H22N2O4S2
• Molecular Mass: 358.47618
• Monoisotopic Mass: 358.10209919
• SMILES: c1(C(=O)N2[C@@H]3[C@@H](CS(=O)(=O)C3)N(CC2)CC)c(cc(s1)C)OC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1sc(cc1OC)C
• InChI: InChI=1S/C15H22N2O4S2/c1-4-16-5-6-17(12-9-23(19,20)8-11(12)16)15(18)14-13(21-3)7-10(2)22-14/h7,11-12H,4-6,8-9H2,1-3H3/t11-,12+/m1/s1
• InChIKey: UPCNGAXHLHIJDP-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-ethyl-4-(3-methoxy-5-methylthiophene-2-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-ethyl-4-(3-methoxy-5-methylthiophene-2-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-ethyl-4-[(3-methoxy-5-methyl-2-thienyl)carbonyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.5862596
• LogD (pH = 7.4): 0.6551743
• Log P: 0.65612763
• Molar Refractivity: 89.0801 cm^3
• Polarizability: 35.186245 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.29
• LOG S: -2.92
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 3