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

• ChemBase ID: 336495
• Molecular Formular: C18H26N2O3S
• Molecular Mass: 350.47564
• Monoisotopic Mass: 350.1664137
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCc3ccccc3)CCN([C@@H]2C1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCc1ccccc1
• InChI: InChI=1S/C18H26N2O3S/c1-2-10-19-11-12-20(17-14-24(22,23)13-16(17)19)18(21)9-8-15-6-4-3-5-7-15/h3-7,16-17H,2,8-14H2,1H3/t16-,17+/m1/s1
• InChIKey: QLMLKGZYZILIOO-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Donor: 0
• LogD (pH = 5.5): 0.8906168
• LogD (pH = 7.4): 1.1966096
• Log P: 1.2023132
• Molar Refractivity: 93.8471 cm^3
• Polarizability: 37.882042 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 0
• Log P: 2.26
• LOG S: -3.69
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4