(4aR,7aS)-1-(6-ethyl-2-methylquinoline-4-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 653226
• Molecular Formular: C19H23N3O3S
• Molecular Mass: 373.46922
• Monoisotopic Mass: 373.14601261
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)c3c4c(nc(c3)C)ccc(c4)CC)CCN[C@H]2C1
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2
• InChI: InChI=1S/C19H23N3O3S/c1-3-13-4-5-16-14(9-13)15(8-12(2)21-16)19(23)22-7-6-20-17-10-26(24,25)11-18(17)22/h4-5,8-9,17-18,20H,3,6-7,10-11H2,1-2H3/t17-,18+/m0/s1
• InChIKey: FLIGTBZOASGRDV-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.032794498
• LogD (pH = 7.4): 0.7391846
• Log P: 0.76221573
• Molar Refractivity: 98.7824 cm^3
• Polarizability: 40.436844 Å^3
• Polar Surface Area: 79.37 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: 0.76
• LOG S: -2.57
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 2