(4aS,7aR)-1-(3-phenylpropyl)-4-propyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 519354
• 分子式: C18H28N2O2S
• 平均质量: 336.49212
• 单一同位素质量: 336.18714915
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2CCCc1ccccc1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CCCc1ccccc1
• InChI: InChI=1S/C18H28N2O2S/c1-2-10-19-12-13-20(18-15-23(21,22)14-17(18)19)11-6-9-16-7-4-3-5-8-16/h3-5,7-8,17-18H,2,6,9-15H2,1H3/t17-,18+/m1/s1
• InChIKey: BCJOLUCTNWXQBE-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(3-phenylpropyl)-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(3-phenylpropyl)-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(3-phenylpropyl)-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): 0.7099078
• LogD (pH = 7.4): 2.0269732
• Log P: 2.1542134
• 摩尔折射率: 94.2216 cm^3
• 极化性: 38.11994 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: 2.32
• LOG S: -2.63
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6