3-[(4aR,7aS)-4-(1-benzofuran-5-ylmethyl)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]propanoic acid

• ChemBase ID: 683644
• Molecular Formular: C18H22N2O5S
• Molecular Mass: 378.44268
• Monoisotopic Mass: 378.12494281
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCC(=O)O)CCN2Cc1cc2c(occ2)cc1
• Canonical SMILES: OC(=O)CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc2c(c1)cco2
• InChI: InChI=1S/C18H22N2O5S/c21-18(22)3-5-19-6-7-20(16-12-26(23,24)11-15(16)19)10-13-1-2-17-14(9-13)4-8-25-17/h1-2,4,8-9,15-16H,3,5-7,10-12H2,(H,21,22)/t15-,16+/m1/s1
• InChIKey: PLRJZCOIKPZRQF-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4aR,7aS)-4-(1-benzofuran-5-ylmethyl)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]propanoic acid
• IUPAC Traditional name: 3-[(4aR,7aS)-4-(1-benzofuran-5-ylmethyl)-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]propanoic acid
• Synonyms: 3-[(4aR*,7aS*)-4-(1-benzofuran-5-ylmethyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1041527
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.1873174
• LogD (pH = 7.4): -2.8020663
• Log P: -2.1695604
• Molar Refractivity: 95.2181 cm^3
• Polarizability: 39.415928 Å^3
• Polar Surface Area: 91.06 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: 0.61
• LOG S: -4.55
• Polar Surface Area: 91.06 Å^2
• Rotatable Bonds: 5