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

• ChemBase ID: 406732
• Molecular Formular: C12H21N3O5S
• Molecular Mass: 319.37724
• Monoisotopic Mass: 319.12019179
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(C(=O)CN(C)C)CCN2C(=O)OC)C1
• Canonical SMILES: COC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)CN(C)C
• InChI: InChI=1S/C12H21N3O5S/c1-13(2)6-11(16)14-4-5-15(12(17)20-3)10-8-21(18,19)7-9(10)14/h9-10H,4-8H2,1-3H3/t9-,10+/m1/s1
• InChIKey: RPGCIJVQZVFFTQ-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (4aS,7aR)-4-[2-(dimethylamino)acetyl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxylate
• IUPAC Traditional name: methyl (4aS,7aR)-4-[2-(dimethylamino)acetyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxylate
• Synonyms: methyl (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): -2.9142063
• LogD (pH = 7.4): -2.2394247
• Log P: -2.2182417
• Molar Refractivity: 74.5754 cm^3
• Polarizability: 30.357048 Å^3
• Polar Surface Area: 87.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.48
• LOG S: -2.43
• Polar Surface Area: 87.23 Å^2
• Rotatable Bonds: 3