(4aR,7aS)-1-(2-methoxyacetyl)-4-(3-phenylpropyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 579921
• Molecular Formular: C18H26N2O4S
• Molecular Mass: 366.47504
• Monoisotopic Mass: 366.16132832
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)COC)CCN([C@H]2C1)CCCc1ccccc1
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CCCc1ccccc1
• InChI: InChI=1S/C18H26N2O4S/c1-24-12-18(21)20-11-10-19(16-13-25(22,23)14-17(16)20)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,16-17H,5,8-14H2,1H3/t16-,17+/m0/s1
• InChIKey: AYKOVWYVMYJHGC-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-(2-methoxyacetyl)-4-(3-phenylpropyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-(2-methoxyacetyl)-4-(3-phenylpropyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-(methoxyacetyl)-4-(3-phenylpropyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.766752
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.0024472005
• LogD (pH = 7.4): 0.32160255
• Log P: 0.32765576
• Molar Refractivity: 95.6736 cm^3
• Polarizability: 38.51766 Å^3
• Polar Surface Area: 66.92 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: 1.32
• LOG S: -3.0
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 6