(4aR,7aS)-1-[4-(4-chlorophenyl)butanoyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 492945
• Molecular Formular: C16H21ClN2O3S
• Molecular Mass: 356.86754
• Monoisotopic Mass: 356.09614122
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)CCCc3ccc(Cl)cc3)CCN[C@H]2C1
• Canonical SMILES: Clc1ccc(cc1)CCCC(=O)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2
• InChI: InChI=1S/C16H21ClN2O3S/c17-13-6-4-12(5-7-13)2-1-3-16(20)19-9-8-18-14-10-23(21,22)11-15(14)19/h4-7,14-15,18H,1-3,8-11H2/t14-,15+/m0/s1
• InChIKey: JDRSLNUZUDYRQQ-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-[4-(4-chlorophenyl)butanoyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-[4-(4-chlorophenyl)butanoyl]-hexahydro-2H-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-[4-(4-chlorophenyl)butanoyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2631514
• LogD (pH = 7.4): 0.9655267
• Log P: 0.9885482
• Molar Refractivity: 88.6856 cm^3
• Polarizability: 36.103493 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.8
• LOG S: -3.34
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4