methyl 3-{3-[(4aR,7aS)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]propanamido}thiophene-2-carboxylate

• ChemBase ID: 475054
• Molecular Formular: C15H21N3O5S2
• Molecular Mass: 387.47434
• Monoisotopic Mass: 387.09226279
• SMILES: S1(=O)(=O)C[C@@H]2[C@H](C1)NCCN2CCC(=O)Nc1c(C(=O)OC)scc1
• Canonical SMILES: COC(=O)c1sccc1NC(=O)CCN1CCN[C@@H]2[C@H]1CS(=O)(=O)C2
• InChI: InChI=1S/C15H21N3O5S2/c1-23-15(20)14-10(3-7-24-14)17-13(19)2-5-18-6-4-16-11-8-25(21,22)9-12(11)18/h3,7,11-12,16H,2,4-6,8-9H2,1H3,(H,17,19)/t11-,12+/m0/s1
• InChIKey: CNQMENDIRAMRBH-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{3-[(4aR,7aS)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]propanamido}thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-{3-[(4aR,7aS)-6,6-dioxo-hexahydro-2H-6λ^6-thieno[3,4-b]piperazin-1-yl]propanamido}thiophene-2-carboxylate
• Synonyms: methyl 3-({3-[(4aR*,7aS*)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]propanoyl}amino)thiophene-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.748417
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.8926612
• LogD (pH = 7.4): -0.2413976
• Log P: 0.14978833
• Molar Refractivity: 93.6622 cm^3
• Polarizability: 37.120014 Å^3
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.85
• LOG S: -2.61
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 6