(4aR,7aS)-1-benzyl-4-[3-(2-methyl-1H-imidazol-1-yl)propyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 339611
• Molecular Formular: C20H28N4O2S
• Molecular Mass: 388.52692
• Monoisotopic Mass: 388.19329716
• SMILES: S1(=O)(=O)C[C@@H]2[C@H](C1)N(CCN2Cc1ccccc1)CCCn1c(ncc1)C
• Canonical SMILES: Cc1nccn1CCCN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccc1
• InChI: InChI=1S/C20H28N4O2S/c1-17-21-8-11-22(17)9-5-10-23-12-13-24(14-18-6-3-2-4-7-18)20-16-27(25,26)15-19(20)23/h2-4,6-8,11,19-20H,5,9-10,12-16H2,1H3/t19-,20+/m0/s1
• InChIKey: NZIREAWNAZOEAM-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.4330915
• LogD (pH = 7.4): 0.3151019
• Log P: 0.6316045
• Molar Refractivity: 106.8396 cm^3
• Polarizability: 42.602592 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.53
• LOG S: -1.48
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 6