(4aR,7aS)-1-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 679977
• Molecular Formular: C18H23N3O3S
• Molecular Mass: 361.45852
• Monoisotopic Mass: 361.14601261
• SMILES: S1(=O)(=O)C[C@H]2N(Cc3nc4c(c(c3)O)cc(cc4C)C)CCN[C@H]2C1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(O)cc(n2)CN1CCN[C@@H]2[C@H]1CS(=O)(=O)C2
• InChI: InChI=1S/C18H23N3O3S/c1-11-5-12(2)18-14(6-11)17(22)7-13(20-18)8-21-4-3-19-15-9-25(23,24)10-16(15)21/h5-7,15-16,19H,3-4,8-10H2,1-2H3,(H,20,22)/t15-,16+/m0/s1
• InChIKey: YGUDBFDQKUREGL-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]-hexahydro-2H-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: 2-{[(4aR*,7aS*)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}-6,8-dimethylquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.54704
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.8949421
• LogD (pH = 7.4): 0.7419989
• Log P: 1.1210092
• Molar Refractivity: 95.7607 cm^3
• Polarizability: 39.727383 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.93
• LOG S: -2.48
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 2