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

• ChemBase ID: 519354
• Molecular Formular: C18H28N2O2S
• Molecular Mass: 336.49212
• Monoisotopic Mass: 336.18714915
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2CCCc1ccccc1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CCCc1ccccc1
• InChI: InChI=1S/C18H28N2O2S/c1-2-10-19-12-13-20(18-15-23(21,22)14-17(18)19)11-6-9-16-7-4-3-5-8-16/h3-5,7-8,17-18H,2,6,9-15H2,1H3/t17-,18+/m1/s1
• InChIKey: BCJOLUCTNWXQBE-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7099078
• LogD (pH = 7.4): 2.0269732
• Log P: 2.1542134
• Molar Refractivity: 94.2216 cm^3
• Polarizability: 38.11994 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.32
• LOG S: -2.63
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 6