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

• ChemBase ID: 440050
• Molecular Formular: C19H30N2O2S
• Molecular Mass: 350.5187
• Monoisotopic Mass: 350.20279921
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cc(cc(c1)C)C)CCCC
• Canonical SMILES: CCCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C19H30N2O2S/c1-4-5-6-20-7-8-21(19-14-24(22,23)13-18(19)20)12-17-10-15(2)9-16(3)11-17/h9-11,18-19H,4-8,12-14H2,1-3H3/t18-,19+/m1/s1
• InChIKey: HGUNEWOETMLVHJ-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4586701
• LogD (pH = 7.4): 2.7679377
• Log P: 2.892395
• Molar Refractivity: 99.549 cm^3
• Polarizability: 39.881115 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: 2.86
• LOG S: -3.19
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5