(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编号: 609335
• 分子式: C16H20N4O5S
• 平均质量: 380.4188
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: (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传统名: (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
• 别名: (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

理论计算性质

JChem

• Acid pKa: 13.114046
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.5079064
• LogD (pH = 7.4): -1.8086512
• Log P: -1.7858404
• 摩尔折射率: 92.9717 cm^3
• 极化性: 36.603035 Å^3
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.67
• LOG S: -2.71
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 1