(4aR,7aS)-1-acetyl-4-[(3,5-dichlorophenyl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 336356
• Molecular Formular: C15H18Cl2N2O3S
• Molecular Mass: 377.28602
• Monoisotopic Mass: 376.04151881
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C)CCN([C@H]2C1)Cc1cc(cc(c1)Cl)Cl
• Canonical SMILES: Clc1cc(CN2CCN([C@H]3[C@@H]2CS(=O)(=O)C3)C(=O)C)cc(c1)Cl
• InChI: InChI=1S/C15H18Cl2N2O3S/c1-10(20)19-3-2-18(14-8-23(21,22)9-15(14)19)7-11-4-12(16)6-13(17)5-11/h4-6,14-15H,2-3,7-9H2,1H3/t14-,15+/m0/s1
• InChIKey: AGVOWVSKAJNZCD-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-acetyl-4-[(3,5-dichlorophenyl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-acetyl-4-[(3,5-dichlorophenyl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-acetyl-4-(3,5-dichlorobenzyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9700898
• LogD (pH = 7.4): 0.97655374
• Log P: 0.9766368
• Molar Refractivity: 89.4738 cm^3
• Polarizability: 36.198082 Å^3
• Polar Surface Area: 57.69 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: 1.78
• LOG S: -3.47
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 2