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

• ChemBase ID: 793117
• 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)COCCC)C1
• Canonical SMILES: CCCOCC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)CN(C)C
• InChI: InChI=1S/C15H27N3O5S/c1-4-7-23-9-15(20)18-6-5-17(14(19)8-16(2)3)12-10-24(21,22)11-13(12)18/h12-13H,4-11H2,1-3H3/t12-,13+/m1/s1
• InChIKey: TXWPMJLKXJQMOJ-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-[2-(dimethylamino)acetyl]-4-(2-propoxyacetyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-[2-(dimethylamino)acetyl]-4-(2-propoxyacetyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: 2-[(4aR*,7aS*)-6,6-dioxido-4-(propoxyacetyl)hexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N,N-dimethyl-2-oxoethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.753363
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.8282888
• LogD (pH = 7.4): -2.153507
• Log P: -2.132324
• Molar Refractivity: 88.6778 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: -0.73
• LOG S: -2.52
• Polar Surface Area: 87.23 Å^2
• Rotatable Bonds: 6