(4aS,7aR)-1-[3-(1-methyl-1H-pyrazol-5-yl)propanoyl]-4-(pyrimidin-2-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 434596
• 分子式: C17H22N6O3S
• 平均质量: 390.45998
• 单一同位素质量: 390.14740959
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(c3ncccn3)CCN2C(=O)CCc2n(ncc2)C)C1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1)CCc1ccnn1C
• InChI: InChI=1S/C17H22N6O3S/c1-21-13(5-8-20-21)3-4-16(24)22-9-10-23(17-18-6-2-7-19-17)15-12-27(25,26)11-14(15)22/h2,5-8,14-15H,3-4,9-12H2,1H3/t14-,15+/m0/s1
• InChIKey: GWXWKBYSGFKZKN-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[3-(1-methyl-1H-pyrazol-5-yl)propanoyl]-4-(pyrimidin-2-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[3-(2-methylpyrazol-3-yl)propanoyl]-4-(pyrimidin-2-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[3-(1-methyl-1H-pyrazol-5-yl)propanoyl]-4-pyrimidin-2-yloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.840603
• LogD (pH = 7.4): -0.838692
• Log P: -0.8386676
• 摩尔折射率: 110.6182 cm^3
• 极化性: 38.443092 Å^3
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.1
• LOG S: -3.27
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 4