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

• ChemBase编号: 864825
• 分子式: C15H20N4O4S
• 平均质量: 352.4087
• 单一同位素质量: 352.12052614
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cn(nc3)C)CCN([C@@H]2C1)C(=O)C1CC1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cnn(c1)C)C1CC1
• InChI: InChI=1S/C15H20N4O4S/c1-17-7-11(6-16-17)15(21)19-5-4-18(14(20)10-2-3-10)12-8-24(22,23)9-13(12)19/h6-7,10,12-13H,2-5,8-9H2,1H3/t12-,13+/m1/s1
• InChIKey: WMYQHMJTYMOMBJ-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-cyclopropanecarbonyl-4-(1-methyl-1H-pyrazole-4-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-cyclopropanecarbonyl-4-(1-methylpyrazole-4-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylcarbonyl)-4-[(1-methyl-1H-pyrazol-4-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): -1.6672148
• LogD (pH = 7.4): -1.6672008
• Log P: -1.6672006
• 摩尔折射率: 96.4959 cm^3
• 极化性: 33.514454 Å^3
• 极化表面积: 92.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -2.18
• LOG S: -1.22
• 极化表面积: 92.58 Å^2
• 可自由旋转的化学键: 2