2-[(4aR,7aS)-4-[(3E)-4-methylhex-3-en-1-yl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]acetic acid

• ChemBase ID: 484861
• Molecular Formular: C15H26N2O4S
• Molecular Mass: 330.44294
• Monoisotopic Mass: 330.16132832
• SMILES: S1(=O)(=O)C[C@@H]2[C@H](C1)N(CCN2CC(=O)O)CC/C=C(/CC)\C
• Canonical SMILES: CC/C(=C/CCN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC(=O)O)/C
• InChI: InChI=1S/C15H26N2O4S/c1-3-12(2)5-4-6-16-7-8-17(9-15(18)19)14-11-22(20,21)10-13(14)16/h5,13-14H,3-4,6-11H2,1-2H3,(H,18,19)/b12-5+/t13-,14+/m0/s1
• InChIKey: LIKZYSCGRLFMPK-ODYZYYDOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.382629
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.1921759
• LogD (pH = 7.4): -2.667443
• Log P: -2.188087
• Molar Refractivity: 85.5392 cm^3
• Polarizability: 34.432644 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.31
• LOG S: -5.65
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 6