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

• ChemBase编号: 316517
• 分子式: C15H22N4O3S
• 平均质量: 338.42518
• 单一同位素质量: 338.14126158
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C3CC3)CCN([C@H]2C1)Cc1cn(nc1)C
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cnn(c1)C)C1CC1
• InChI: InChI=1S/C15H22N4O3S/c1-17-7-11(6-16-17)8-18-4-5-19(15(20)12-2-3-12)14-10-23(21,22)9-13(14)18/h6-7,12-14H,2-5,8-10H2,1H3/t13-,14+/m0/s1
• InChIKey: VJCNAEHQSGNMKE-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-cyclopropanecarbonyl-4-[(1-methyl-1H-pyrazol-4-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-cyclopropanecarbonyl-4-[(1-methylpyrazol-4-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylcarbonyl)-4-[(1-methyl-1H-pyrazol-4-yl)methyl]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): -1.0520619
• LogD (pH = 7.4): -1.0241638
• Log P: -1.0237963
• 摩尔折射率: 96.1668 cm^3
• 极化性: 33.94622 Å^3
• 极化表面积: 75.51 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: -1.1
• LOG S: -2.04
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 3