(4aS,7aR)-1-[5-(propan-2-yl)thiophene-3-carbonyl]-4-propanoyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 526735
• Molecular Formular: C17H24N2O4S2
• Molecular Mass: 384.51346
• Monoisotopic Mass: 384.11774926
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(sc3)C(C)C)CCN([C@@H]2C1)C(=O)CC
• Canonical SMILES: CCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1csc(c1)C(C)C
• InChI: InChI=1S/C17H24N2O4S2/c1-4-16(20)18-5-6-19(14-10-25(22,23)9-13(14)18)17(21)12-7-15(11(2)3)24-8-12/h7-8,11,13-14H,4-6,9-10H2,1-3H3/t13-,14+/m1/s1
• InChIKey: XZULZCAXHDRALM-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-[5-(propan-2-yl)thiophene-3-carbonyl]-4-propanoyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-(5-isopropylthiophene-3-carbonyl)-4-propanoyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aS*,7aR*)-1-[(5-isopropyl-3-thienyl)carbonyl]-4-propionyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.98356926
• LogD (pH = 7.4): 0.98356944
• Log P: 0.9835695
• Molar Refractivity: 95.9779 cm^3
• Polarizability: 37.87756 Å^3
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.08
• LOG S: -2.93
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 3