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

• ChemBase编号: 539391
• 分子式: C20H27N3O3S
• 平均质量: 389.51168
• 单一同位素质量: 389.17731274
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc4c(n(cc4)CC)cc3)CCN([C@@H]2C1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc2c(c1)ccn2CC
• InChI: InChI=1S/C20H27N3O3S/c1-3-8-22-10-11-23(19-14-27(25,26)13-18(19)22)20(24)16-5-6-17-15(12-16)7-9-21(17)4-2/h5-7,9,12,18-19H,3-4,8,10-11,13-14H2,1-2H3/t18-,19+/m1/s1
• InChIKey: HKPDWWBGODIOPG-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(1-ethyl-1H-indole-5-carbonyl)-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(1-ethylindole-5-carbonyl)-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(1-ethyl-1H-indol-5-yl)carbonyl]-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): 1.2189971
• LogD (pH = 7.4): 1.452856
• Log P: 1.4568251
• 摩尔折射率: 105.9265 cm^3
• 极化性: 42.77937 Å^3
• 极化表面积: 62.62 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: 0
• Log P: 1.62
• LOG S: -3.42
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 4