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

• ChemBase编号: 369927
• 分子式: C16H22N4O4S
• 平均质量: 366.43528
• 单一同位素质量: 366.1361762
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)c3nn(cc3)CC)CCN2C(=O)C2CC2)C1
• Canonical SMILES: CCn1ccc(n1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C1CC1
• InChI: InChI=1S/C16H22N4O4S/c1-2-18-6-5-12(17-18)16(22)20-8-7-19(15(21)11-3-4-11)13-9-25(23,24)10-14(13)20/h5-6,11,13-14H,2-4,7-10H2,1H3/t13-,14+/m1/s1
• InChIKey: KIXWSWCJHVQOSQ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-cyclopropanecarbonyl-4-(1-ethyl-1H-pyrazole-3-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-cyclopropanecarbonyl-4-(1-ethylpyrazole-3-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylcarbonyl)-4-[(1-ethyl-1H-pyrazol-3-yl)carbonyl]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): -0.924544
• LogD (pH = 7.4): -0.92454237
• Log P: -0.9245423
• 摩尔折射率: 100.8725 cm^3
• 极化性: 35.341175 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: -2.26
• LOG S: -1.25
• 极化表面积: 92.58 Å^2
• 可自由旋转的化学键: 3