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

• ChemBase ID: 389016
• Molecular Formular: C14H17ClN2O4S2
• Molecular Mass: 376.87878
• Monoisotopic Mass: 376.03182671
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(ccs3)Cl)CCN([C@@H]2C1)C(=O)CC
• Canonical SMILES: CCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1sccc1Cl
• InChI: InChI=1S/C14H17ClN2O4S2/c1-2-12(18)16-4-5-17(11-8-23(20,21)7-10(11)16)14(19)13-9(15)3-6-22-13/h3,6,10-11H,2,4-5,7-8H2,1H3/t10-,11+/m1/s1
• InChIKey: MBNFGWJMWNNNCI-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.34260485
• LogD (pH = 7.4): 0.342605
• Log P: 0.342605
• Molar Refractivity: 86.5149 cm^3
• Polarizability: 34.460857 Å^3
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.1
• LOG S: -2.89
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 2