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

• ChemBase编号: 481125
• 分子式: C20H26N2O2S2
• 平均质量: 390.56264
• 单一同位素质量: 390.14357008
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1sc(cc1)c1ccccc1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(s1)c1ccccc1
• InChI: InChI=1S/C20H26N2O2S2/c1-2-10-21-11-12-22(19-15-26(23,24)14-18(19)21)13-17-8-9-20(25-17)16-6-4-3-5-7-16/h3-9,18-19H,2,10-15H2,1H3/t18-,19+/m1/s1
• InChIKey: YWNVKUONOTXLBQ-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(5-phenylthiophen-2-yl)methyl]-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(5-phenylthiophen-2-yl)methyl]-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(5-phenyl-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): 1.8654743
• LogD (pH = 7.4): 2.9167142
• Log P: 2.9777963
• 摩尔折射率: 106.6758 cm^3
• 极化性: 44.118256 Å^3
• 极化表面积: 40.62 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: 3.0
• LOG S: -3.6
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5