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

• ChemBase编号: 459769
• 分子式: C20H29N3O2S
• 平均质量: 375.52816
• 单一同位素质量: 375.19804818
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cc2n(ccc2cc1)CC)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc2c(c1)n(CC)cc2
• InChI: InChI=1S/C20H29N3O2S/c1-3-8-22-10-11-23(20-15-26(24,25)14-19(20)22)13-16-5-6-17-7-9-21(4-2)18(17)12-16/h5-7,9,12,19-20H,3-4,8,10-11,13-15H2,1-2H3/t19-,20+/m1/s1
• InChIKey: SCRRCWKIYMXKQY-UXHICEINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.89662623
• LogD (pH = 7.4): 2.0248737
• Log P: 2.1002295
• 摩尔折射率: 105.5974 cm^3
• 极化性: 43.32441 Å^3
• 极化表面积: 45.55 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: 4
• 质子供体: 0
• Log P: 2.26
• LOG S: -2.86
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 5