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

• ChemBase ID: 663204
• Molecular Formular: C19H25N3O3S
• Molecular Mass: 375.4851
• Monoisotopic Mass: 375.16166268
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1c(=O)[nH]c2c(c1)cc(cc2C)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)cc(c(=O)[nH]2)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C
• InChI: InChI=1S/C19H25N3O3S/c1-12-6-13(2)18-14(7-12)8-15(19(23)20-18)9-22-5-4-21(3)16-10-26(24,25)11-17(16)22/h6-8,16-17H,4-5,9-11H2,1-3H3,(H,20,23)/t16-,17+/m1/s1
• InChIKey: LQYCAFFYEUNCOR-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.025711
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.2547234
• LogD (pH = 7.4): 1.0448655
• Log P: 1.0745215
• Molar Refractivity: 104.2125 cm^3
• Polarizability: 40.188114 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.2
• LOG S: -2.96
• Polar Surface Area: 73.48 Å^2
• Rotatable Bonds: 2