(4aS,7aR)-1-(6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-4-methyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 703476
• Molecular Formular: C17H25N3O4S
• Molecular Mass: 367.4631
• Monoisotopic Mass: 367.1565773
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)N1[C@@H]2[C@@H](CS(=O)(=O)C2)N(CC1)C
• Canonical SMILES: CCc1c(C)cc(c(=O)n1C)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C
• InChI: InChI=1S/C17H25N3O4S/c1-5-13-11(2)8-12(16(21)19(13)4)17(22)20-7-6-18(3)14-9-25(23,24)10-15(14)20/h8,14-15H,5-7,9-10H2,1-4H3/t14-,15+/m1/s1
• InChIKey: DJWCVKLCPSXXAA-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-(6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-(6-ethyl-1,5-dimethyl-2-oxopyridine-3-carbonyl)-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: 6-ethyl-1,5-dimethyl-3-{[(4aS*,7aR*)-4-methyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.0542091
• LogD (pH = 7.4): -0.93853587
• Log P: -0.9368425
• Molar Refractivity: 96.2493 cm^3
• Polarizability: 37.54363 Å^3
• Polar Surface Area: 78.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.17
• LOG S: -3.04
• Polar Surface Area: 79.69 Å^2
• Rotatable Bonds: 2