(4aR,7aS)-1-ethyl-4-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 622005
• 分子式: C18H29N3O2S2
• 平均质量: 383.57176
• 单一同位素质量: 383.17011918
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1scc(c1)CN1CCCC1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1scc(c1)CN1CCCC1
• InChI: InChI=1S/C18H29N3O2S2/c1-2-20-7-8-21(18-14-25(22,23)13-17(18)20)11-16-9-15(12-24-16)10-19-5-3-4-6-19/h9,12,17-18H,2-8,10-11,13-14H2,1H3/t17-,18+/m1/s1
• InChIKey: MIOXIRPSQZDZIW-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-ethyl-4-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-ethyl-4-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-ethyl-4-{[4-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3707868
• LogD (pH = 7.4): 0.8345013
• Log P: 1.1585367
• 摩尔折射率: 103.3152 cm^3
• 极化性: 41.330395 Å^3
• 极化表面积: 43.86 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: 5
• 质子供体: 0
• Log P: 0.53
• LOG S: -1.44
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5