2-[(4aR,7aS)-4-{[5-(methylcarbamoyl)furan-2-yl]methyl}-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]acetic acid

• ChemBase ID: 829296
• Molecular Formular: C15H21N3O6S
• Molecular Mass: 371.40874
• Monoisotopic Mass: 371.11510641
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3oc(C(=O)NC)cc3)CCN2CC(=O)O)C1
• Canonical SMILES: CNC(=O)c1ccc(o1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC(=O)O
• InChI: InChI=1S/C15H21N3O6S/c1-16-15(21)13-3-2-10(24-13)6-17-4-5-18(7-14(19)20)12-9-25(22,23)8-11(12)17/h2-3,11-12H,4-9H2,1H3,(H,16,21)(H,19,20)/t11-,12+/m0/s1
• InChIKey: FAPGTCBZZNRLTI-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4aR,7aS)-4-{[5-(methylcarbamoyl)furan-2-yl]methyl}-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]acetic acid
• IUPAC Traditional name: [(4aR,7aS)-4-{[5-(methylcarbamoyl)furan-2-yl]methyl}-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]acetic acid
• Synonyms: [(4aR*,7aS*)-4-({5-[(methylamino)carbonyl]-2-furyl}methyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.3587565
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -4.2480216
• LogD (pH = 7.4): -5.125543
• Log P: -4.1895056
• Molar Refractivity: 87.9211 cm^3
• Polarizability: 34.92885 Å^3
• Polar Surface Area: 120.16 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: -1.56
• LOG S: -3.96
• Polar Surface Area: 120.16 Å^2
• Rotatable Bonds: 5