(4aR,7aS)-N-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase ID: 609335
• Molecular Formular: C16H20N4O5S
• Molecular Mass: 380.4188
• Monoisotopic Mass: 380.11544076
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)Nc3cc4c(N(C(=O)CO4)C)cc3)CCN[C@H]2C1
• Canonical SMILES: O=C(N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2)Nc1ccc2c(c1)OCC(=O)N2C
• InChI: InChI=1S/C16H20N4O5S/c1-19-12-3-2-10(6-14(12)25-7-15(19)21)18-16(22)20-5-4-17-11-8-26(23,24)9-13(11)20/h2-3,6,11,13,17H,4-5,7-9H2,1H3,(H,18,22)/t11-,13+/m0/s1
• InChIKey: ODXDXJZSAFSUHW-WCQYABFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-N-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC Traditional name: (4aR,7aS)-N-(4-methyl-3-oxo-2H-1,4-benzoxazin-7-yl)-6,6-dioxo-hexahydro-2H-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• Synonyms: (4aR*,7aS*)-N-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.114046
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.5079064
• LogD (pH = 7.4): -1.8086512
• Log P: -1.7858404
• Molar Refractivity: 92.9717 cm^3
• Polarizability: 36.603035 Å^3
• Polar Surface Area: 108.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.67
• LOG S: -2.71
• Polar Surface Area: 108.05 Å^2
• Rotatable Bonds: 1