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

• ChemBase编号: 388972
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1c(n2nccc2)ccc(c1)OC)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C)n1cccn1
• InChI: InChI=1S/C18H24N4O3S/c1-20-8-9-21(18-13-26(23,24)12-17(18)20)11-14-10-15(25-2)4-5-16(14)22-7-3-6-19-22/h3-7,10,17-18H,8-9,11-13H2,1-2H3/t17-,18+/m1/s1
• InChIKey: JMYREHCHSFZZDY-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-{[5-methoxy-2-(pyrazol-1-yl)phenyl]methyl}-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[5-methoxy-2-(1H-pyrazol-1-yl)benzyl]-4-methyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.35254014
• LogD (pH = 7.4): 0.43994868
• Log P: 0.46980035
• 摩尔折射率: 100.4179 cm^3
• 极化性: 40.42218 Å^3
• 极化表面积: 67.67 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: 0.16
• LOG S: -1.07
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4