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

• ChemBase编号: 593166
• 分子式: C16H23N5O3S
• 平均质量: 365.45052
• 单一同位素质量: 365.15216062
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)CN(C)C)CCN([C@H]2C1)Cc1cc([nH]c1)C#N
• Canonical SMILES: N#Cc1[nH]cc(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)CN(C)C
• InChI: InChI=1S/C16H23N5O3S/c1-19(2)9-16(22)21-4-3-20(8-12-5-13(6-17)18-7-12)14-10-25(23,24)11-15(14)21/h5,7,14-15,18H,3-4,8-11H2,1-2H3/t14-,15+/m0/s1
• InChIKey: DSHUMIROZYFLKS-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.533563
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.20298
• LogD (pH = 7.4): -1.5056041
• Log P: -1.4839727
• 摩尔折射率: 93.6511 cm^3
• 极化性: 37.15693 Å^3
• 极化表面积: 100.51 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: 1
• Log P: -0.52
• LOG S: -3.0
• 极化表面积: 100.51 Å^2
• 可自由旋转的化学键: 4