4-{2-[(4aR,7aS)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]-2-oxoethoxy}-3-methoxybenzoic acid

• ChemBase ID: 826329
• Molecular Formular: C16H20N2O7S
• Molecular Mass: 384.4042
• Monoisotopic Mass: 384.09912199
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)COc3c(cc(C(=O)O)cc3)OC)CCN[C@H]2C1
• Canonical SMILES: COc1cc(ccc1OCC(=O)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)O
• InChI: InChI=1S/C16H20N2O7S/c1-24-14-6-10(16(20)21)2-3-13(14)25-7-15(19)18-5-4-17-11-8-26(22,23)9-12(11)18/h2-3,6,11-12,17H,4-5,7-9H2,1H3,(H,20,21)/t11-,12+/m0/s1
• InChIKey: KFBNYYFHAHLIFQ-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.122623
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -3.3079536
• LogD (pH = 7.4): -4.3400035
• Log P: -3.2846565
• Molar Refractivity: 89.6384 cm^3
• Polarizability: 36.22412 Å^3
• Polar Surface Area: 122.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: -0.21
• LOG S: -3.13
• Polar Surface Area: 122.24 Å^2
• Rotatable Bonds: 5