5-{[(4aS,7aR)-4-(2-methoxyethyl)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]methyl}-2-methyl-1H-pyrrole-3-carbonitrile

• ChemBase编号: 708920
• 分子式: C16H24N4O3S
• 平均质量: 352.45176
• 单一同位素质量: 352.15691165
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1[nH]c(c(c1)C#N)C)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cc(c([nH]1)C)C#N
• InChI: InChI=1S/C16H24N4O3S/c1-12-13(8-17)7-14(18-12)9-20-4-3-19(5-6-23-2)15-10-24(21,22)11-16(15)20/h7,15-16,18H,3-6,9-11H2,1-2H3/t15-,16+/m1/s1
• InChIKey: HBXIUQIRZWLYAF-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(4aS,7aR)-4-(2-methoxyethyl)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]methyl}-2-methyl-1H-pyrrole-3-carbonitrile
• IUPAC传统名: 5-{[(4aS,7aR)-4-(2-methoxyethyl)-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]methyl}-2-methyl-1H-pyrrole-3-carbonitrile
• 别名: 5-{[(4aS*,7aR*)-4-(2-methoxyethyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}-2-methyl-1H-pyrrole-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.846051
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0241221
• LogD (pH = 7.4): -0.46458736
• Log P: -0.44977966
• 摩尔折射率: 92.1441 cm^3
• 极化性: 36.54192 Å^3
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.48
• LOG S: -0.62
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 5