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

• ChemBase ID: 821679
• Molecular Formular: C18H26N2O4S
• Molecular Mass: 366.47504
• Monoisotopic Mass: 366.16132832
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3ccc(cc3)OCC)CCN([C@@H]2C1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(cc1)OCC
• InChI: InChI=1S/C18H26N2O4S/c1-3-9-19-10-11-20(17-13-25(22,23)12-16(17)19)18(21)14-5-7-15(8-6-14)24-4-2/h5-8,16-17H,3-4,9-13H2,1-2H3/t16-,17+/m1/s1
• InChIKey: UHXVBWDTYDFWKK-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.7282858
• LogD (pH = 7.4): 0.97251505
• Log P: 0.9767158
• Molar Refractivity: 96.4065 cm^3
• Polarizability: 38.36214 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.83
• LOG S: -3.44
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 5