2-[(4aR,7aS)-4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]acetic acid

• ChemBase ID: 549406
• Molecular Formular: C14H21N3O4S2
• Molecular Mass: 359.46424
• Monoisotopic Mass: 359.09734817
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3nc(sc3)CC)CCN2CC(=O)O)C1
• Canonical SMILES: CCc1scc(n1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC(=O)O
• InChI: InChI=1S/C14H21N3O4S2/c1-2-13-15-10(7-22-13)5-16-3-4-17(6-14(18)19)12-9-23(20,21)8-11(12)16/h7,11-12H,2-6,8-9H2,1H3,(H,18,19)/t11-,12+/m0/s1
• InChIKey: GOKRZRGPBYLBSB-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4aR,7aS)-4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]acetic acid
• IUPAC Traditional name: [(4aR,7aS)-4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]acetic acid
• Synonyms: [(4aR*,7aS*)-4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.7500488
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.725054
• LogD (pH = 7.4): -3.569809
• Log P: -2.6895251
• Molar Refractivity: 85.4314 cm^3
• Polarizability: 34.69399 Å^3
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.05
• LOG S: -3.85
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 5