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

• ChemBase ID: 647356
• Molecular Formular: C15H27N3O5S
• Molecular Mass: 361.45698
• Monoisotopic Mass: 361.16714198
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(C(=O)CN(C)C)CCN2C(=O)OCCCC)C1
• Canonical SMILES: CCCCOC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)CN(C)C
• InChI: InChI=1S/C15H27N3O5S/c1-4-5-8-23-15(20)18-7-6-17(14(19)9-16(2)3)12-10-24(21,22)11-13(12)18/h12-13H,4-11H2,1-3H3/t12-,13+/m1/s1
• InChIKey: YXIUSEUKVPUJID-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl (4aS,7aR)-4-[2-(dimethylamino)acetyl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxylate
• IUPAC Traditional name: butyl (4aS,7aR)-4-[2-(dimethylamino)acetyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxylate
• Synonyms: butyl (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): -1.5903074
• LogD (pH = 7.4): -0.9155256
• Log P: -0.8943427
• Molar Refractivity: 88.449 cm^3
• Polarizability: 35.827614 Å^3
• Polar Surface Area: 87.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.11
• LOG S: -2.78
• Polar Surface Area: 87.23 Å^2
• Rotatable Bonds: 6