(4aR,7aS)-1-methyl-4-[2-(naphthalen-2-yloxy)acetyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 782923
• Molecular Formular: C19H22N2O4S
• Molecular Mass: 374.45398
• Monoisotopic Mass: 374.13002819
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)COc3cc4c(cc3)cccc4)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)COc1ccc2c(c1)cccc2
• InChI: InChI=1S/C19H22N2O4S/c1-20-8-9-21(18-13-26(23,24)12-17(18)20)19(22)11-25-16-7-6-14-4-2-3-5-15(14)10-16/h2-7,10,17-18H,8-9,11-13H2,1H3/t17-,18+/m1/s1
• InChIKey: DJRWUQBCBGTHFO-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-methyl-4-[2-(naphthalen-2-yloxy)acetyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-methyl-4-[2-(naphthalen-2-yloxy)acetyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-methyl-4-[(2-naphthyloxy)acetyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.517027
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.46098492
• LogD (pH = 7.4): 0.5492056
• Log P: 0.5504547
• Molar Refractivity: 97.6639 cm^3
• Polarizability: 40.52753 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.55
• LOG S: -3.25
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 3