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

• ChemBase ID: 519087
• Molecular Formular: C19H23N3O3S
• Molecular Mass: 373.46922
• Monoisotopic Mass: 373.14601261
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(nc4c(c3)cccc4C)C)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cc2cccc(c2nc1C)C
• InChI: InChI=1S/C19H23N3O3S/c1-12-5-4-6-14-9-15(13(2)20-18(12)14)19(23)22-8-7-21(3)16-10-26(24,25)11-17(16)22/h4-6,9,16-17H,7-8,10-11H2,1-3H3/t16-,17+/m1/s1
• InChIKey: GIDOWCKGDPQLAS-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 40.437397 Å^3
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.61484766
• LogD (pH = 7.4): 0.6995189
• Log P: 0.700695
• Molar Refractivity: 99.4761 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 1
• H Acceptors: 5
• H Donor: 0
• Log P: 1.18
• LOG S: -2.93