(4aS,7aR)-1-{[5-(2-methylpropyl)thiophen-2-yl]methyl}-4-propyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 323069
• 分子式: C18H30N2O2S2
• 平均质量: 370.573
• 单一同位素质量: 370.17487021
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1sc(cc1)CC(C)C)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(s1)CC(C)C
• InChI: InChI=1S/C18H30N2O2S2/c1-4-7-19-8-9-20(18-13-24(21,22)12-17(18)19)11-16-6-5-15(23-16)10-14(2)3/h5-6,14,17-18H,4,7-13H2,1-3H3/t17-,18+/m1/s1
• InChIKey: SGNCJGRXMJIWGQ-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-{[5-(2-methylpropyl)thiophen-2-yl]methyl}-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-{[5-(2-methylpropyl)thiophen-2-yl]methyl}-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(5-isobutyl-2-thienyl)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): 2.0939407
• LogD (pH = 7.4): 3.1016388
• Log P: 3.1558821
• 摩尔折射率: 100.4854 cm^3
• 极化性: 40.450516 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.96
• LOG S: -3.42
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6