(4aS,7aR)-1-(1-ethyl-1H-pyrazole-4-carbonyl)-4-(2-methylpropanoyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 376424
• 分子式: C16H24N4O4S
• 平均质量: 368.45116
• 单一同位素质量: 368.15182627
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cn(nc3)CC)CCN([C@@H]2C1)C(=O)C(C)C
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C(C)C
• InChI: InChI=1S/C16H24N4O4S/c1-4-18-8-12(7-17-18)16(22)20-6-5-19(15(21)11(2)3)13-9-25(23,24)10-14(13)20/h7-8,11,13-14H,4-6,9-10H2,1-3H3/t13-,14+/m1/s1
• InChIKey: VQHUYWSBYXDSBA-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(1-ethyl-1H-pyrazole-4-carbonyl)-4-(2-methylpropanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(1-ethylpyrazole-4-carbonyl)-4-(2-methylpropanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-4-isobutyryloctahydrothieno[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): -0.84668005
• LogD (pH = 7.4): -0.84666693
• Log P: -0.84666675
• 摩尔折射率: 103.0467 cm^3
• 极化性: 36.0459 Å^3
• 极化表面积: 92.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.13
• LOG S: -2.23
• 极化表面积: 92.58 Å^2
• 可自由旋转的化学键: 3