propyl (4aS,7aR)-4-[2-(dimethylamino)acetyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxylate

• ChemBase ID: 341762
• Molecular Formular: C14H25N3O5S
• Molecular Mass: 347.4304
• Monoisotopic Mass: 347.15149192
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(C(=O)CN(C)C)CCN2C(=O)OCCC)C1
• Canonical SMILES: CCCOC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)CN(C)C
• InChI: InChI=1S/C14H25N3O5S/c1-4-7-22-14(19)17-6-5-16(13(18)8-15(2)3)11-9-23(20,21)10-12(11)17/h11-12H,4-10H2,1-3H3/t11-,12+/m1/s1
• InChIKey: IQNKDOCYSOHEDY-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl (4aS,7aR)-4-[2-(dimethylamino)acetyl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxylate
• IUPAC Traditional name: propyl (4aS,7aR)-4-[2-(dimethylamino)acetyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxylate
• Synonyms: propyl (4aS*,7aR*)-4-(N,N-dimethylglycyl)hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxylate 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.034876
• LogD (pH = 7.4): -1.3600943
• Log P: -1.3389114
• Molar Refractivity: 83.848 cm^3
• Polarizability: 34.002068 Å^3
• Polar Surface Area: 87.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.58
• LOG S: -2.23
• Polar Surface Area: 87.23 Å^2
• Rotatable Bonds: 5