(4aR,7aS)-1-(2-methoxyethyl)-4-[5-(methoxymethyl)furan-2-carbonyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 728155
• Molecular Formular: C16H24N2O6S
• Molecular Mass: 372.43656
• Monoisotopic Mass: 372.1355075
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3oc(cc3)COC)CCN([C@@H]2C1)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(o1)COC
• InChI: InChI=1S/C16H24N2O6S/c1-22-8-7-17-5-6-18(14-11-25(20,21)10-13(14)17)16(19)15-4-3-12(24-15)9-23-2/h3-4,13-14H,5-11H2,1-2H3/t13-,14+/m1/s1
• InChIKey: CBJHAYNYFCEUKE-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-(2-methoxyethyl)-4-[5-(methoxymethyl)furan-2-carbonyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-(2-methoxyethyl)-4-[5-(methoxymethyl)furan-2-carbonyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-(2-methoxyethyl)-4-[5-(methoxymethyl)-2-furoyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.3344961
• LogD (pH = 7.4): -1.2932543
• Log P: -1.2927022
• Molar Refractivity: 90.8011 cm^3
• Polarizability: 36.062828 Å^3
• Polar Surface Area: 89.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -0.84
• LOG S: -2.51
• Polar Surface Area: 89.29 Å^2
• Rotatable Bonds: 6