(4aS,7aR)-1-(1H-indol-5-ylmethyl)-4-propyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 820403
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cc2c([nH]cc2)cc1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C18H25N3O2S/c1-2-7-20-8-9-21(18-13-24(22,23)12-17(18)20)11-14-3-4-16-15(10-14)5-6-19-16/h3-6,10,17-19H,2,7-9,11-13H2,1H3/t17-,18+/m1/s1
• InChIKey: CRZWJNFPKNNODE-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(1H-indol-5-ylmethyl)-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(1H-indol-5-ylmethyl)-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(1H-indol-5-ylmethyl)-4-propyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 16.40847
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.29689607
• LogD (pH = 7.4): 1.4410424
• Log P: 1.5197455
• 摩尔折射率: 95.9521 cm^3
• 极化性: 39.717827 Å^3
• 极化表面积: 56.41 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: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -1.86
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4