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

• ChemBase ID: 749177
• Molecular Formular: C18H21N3O4S
• Molecular Mass: 375.44204
• Monoisotopic Mass: 375.12527717
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c4c(nc(c3)OC)cccc4)CCN([C@@H]2C1)C
• Canonical SMILES: COc1nc2ccccc2c(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C
• InChI: InChI=1S/C18H21N3O4S/c1-20-7-8-21(16-11-26(23,24)10-15(16)20)18(22)13-9-17(25-2)19-14-6-4-3-5-12(13)14/h3-6,9,15-16H,7-8,10-11H2,1-2H3/t15-,16+/m1/s1
• InChIKey: FGUAXKJWUIVUOU-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.3995757
• LogD (pH = 7.4): 0.49138418
• Log P: 0.4926897
• Molar Refractivity: 96.6201 cm^3
• Polarizability: 39.443455 Å^3
• Polar Surface Area: 79.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.92
• LOG S: -2.72
• Polar Surface Area: 79.81 Å^2
• Rotatable Bonds: 2