(4aS,7aR)-4-benzyl-N,N-dimethyl-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-sulfonamide

• ChemBase ID: 751980
• Molecular Formular: C15H23N3O4S2
• Molecular Mass: 373.49082
• Monoisotopic Mass: 373.11299823
• SMILES: S(=O)(=O)(N1[C@@H]2[C@H](N(CC1)Cc1ccccc1)CS(=O)(=O)C2)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccc1)C
• InChI: InChI=1S/C15H23N3O4S2/c1-16(2)24(21,22)18-9-8-17(10-13-6-4-3-5-7-13)14-11-23(19,20)12-15(14)18/h3-7,14-15H,8-12H2,1-2H3/t14-,15+/m1/s1
• InChIKey: IMHGTWJACGWBFQ-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-4-benzyl-N,N-dimethyl-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-sulfonamide
• IUPAC Traditional name: (4aS,7aR)-4-benzyl-N,N-dimethyl-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-sulfonamide
• Synonyms: (4aS*,7aR*)-4-benzyl-N,N-dimethylhexahydrothieno[3,4-b]pyrazine-1(2H)-sulfonamide 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.78252274
• LogD (pH = 7.4): -0.74560755
• Log P: -0.745116
• Molar Refractivity: 92.0333 cm^3
• Polarizability: 38.02943 Å^3
• Polar Surface Area: 78.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.59
• LOG S: -1.72
• Polar Surface Area: 78.0 Å^2
• Rotatable Bonds: 2