(4aR,7aS)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(furan-2-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 721771
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3occc3)CCN([C@@H]2C1)Cc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccco1
• InChI: InChI=1S/C17H22N4O4S/c1-2-20-10-13(8-18-20)9-19-5-6-21(17(22)16-4-3-7-25-16)15-12-26(23,24)11-14(15)19/h3-4,7-8,10,14-15H,2,5-6,9,11-12H2,1H3/t14-,15+/m1/s1
• InChIKey: MXDNAOTTWKTSLB-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(furan-2-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-[(1-ethylpyrazol-4-yl)methyl]-4-(furan-2-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(2-furoyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5447237
• LogD (pH = 7.4): -0.53252125
• Log P: -0.5323635
• 摩尔折射率: 106.5776 cm^3
• 极化性: 37.270405 Å^3
• 极化表面积: 88.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.23
• LOG S: -3.07
• 极化表面积: 88.65 Å^2
• 可自由旋转的化学键: 4