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

• ChemBase ID: 707165
• Molecular Formular: C15H26N2O6S
• Molecular Mass: 362.44174
• Monoisotopic Mass: 362.15115756
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCCCCOC)CCN([C@@H]2C1)CC(=O)O
• Canonical SMILES: COCCCCCC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC(=O)O
• InChI: InChI=1S/C15H26N2O6S/c1-23-8-4-2-3-5-14(18)17-7-6-16(9-15(19)20)12-10-24(21,22)11-13(12)17/h12-13H,2-11H2,1H3,(H,19,20)/t12-,13+/m1/s1
• InChIKey: LUSQNKDUIRTIBR-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.0065761
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -3.3656247
• LogD (pH = 7.4): -4.5503097
• Log P: -3.1078324
• Molar Refractivity: 86.446 cm^3
• Polarizability: 35.17057 Å^3
• Polar Surface Area: 104.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.08
• LOG S: -5.15
• Polar Surface Area: 104.22 Å^2
• Rotatable Bonds: 8