(4aS,7aR)-1-[(5-cyclopentylthiophen-2-yl)methyl]-4-ethyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 822366
• 分子式: C18H28N2O2S2
• 平均质量: 368.55712
• 单一同位素质量: 368.15922015
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1sc(cc1)C1CCCC1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(s1)C1CCCC1
• InChI: InChI=1S/C18H28N2O2S2/c1-2-19-9-10-20(17-13-24(21,22)12-16(17)19)11-15-7-8-18(23-15)14-5-3-4-6-14/h7-8,14,16-17H,2-6,9-13H2,1H3/t16-,17+/m1/s1
• InChIKey: YLLPWQLLIDINPC-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(5-cyclopentylthiophen-2-yl)methyl]-4-ethyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(5-cyclopentylthiophen-2-yl)methyl]-4-ethyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(5-cyclopentyl-2-thienyl)methyl]-4-ethyloctahydrothieno[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): 1.6944721
• LogD (pH = 7.4): 2.5758736
• Log P: 2.6142025
• 摩尔折射率: 98.6832 cm^3
• 极化性: 39.725876 Å^3
• 极化表面积: 40.62 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: 2.51
• LOG S: -3.02
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4