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

• ChemBase编号: 610230
• 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]2[C@@H](N(C(=O)c3nn(cc3)C)CCN2C(=O)C2CC2)C1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccn(n1)C)C1CC1
• InChI: InChI=1S/C15H20N4O4S/c1-17-5-4-11(16-17)15(21)19-7-6-18(14(20)10-2-3-10)12-8-24(22,23)9-13(12)19/h4-5,10,12-13H,2-3,6-9H2,1H3/t12-,13+/m1/s1
• InChIKey: DUHPHSSQJBJNDZ-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-cyclopropanecarbonyl-4-(1-methyl-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-methylpyrazole-3-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylcarbonyl)-4-[(1-methyl-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): -1.281352
• LogD (pH = 7.4): -1.2813503
• Log P: -1.2813503
• 摩尔折射率: 96.1239 cm^3
• 极化性: 33.51833 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: -2.8
• LOG S: -0.69
• 极化表面积: 92.58 Å^2
• 可自由旋转的化学键: 2