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

• ChemBase ID: 384852
• Molecular Formular: C21H26N2O2S
• Molecular Mass: 370.50834
• Monoisotopic Mass: 370.17149908
• SMILES: S1(=O)(=O)C[C@@H]2[C@H](C1)N(CCN2Cc1ccccc1)CCc1ccccc1
• Canonical SMILES: O=S1(=O)C[C@H]2[C@@H](C1)N(CCN2CCc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C21H26N2O2S/c24-26(25)16-20-21(17-26)23(15-19-9-5-2-6-10-19)14-13-22(20)12-11-18-7-3-1-4-8-18/h1-10,20-21H,11-17H2/t20-,21+/m0/s1
• InChIKey: RCOJPHGQOQGCBC-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.39571
• LogD (pH = 7.4): 2.486714
• Log P: 2.5547874
• Molar Refractivity: 104.9606 cm^3
• Polarizability: 42.19483 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.3
• LOG S: -2.86
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5