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

• ChemBase编号: 623279
• 分子式: C16H24N2O4S2
• 平均质量: 372.50276
• 单一同位素质量: 372.11774926
• SMILES: S1(=O)(=O)C[C@H]2N(S(=O)(=O)C)CCN([C@H]2C1)CCCc1ccccc1
• Canonical SMILES: O=S1(=O)C[C@H]2[C@@H](C1)N(CCN2CCCc1ccccc1)S(=O)(=O)C
• InChI: InChI=1S/C16H24N2O4S2/c1-23(19,20)18-11-10-17(15-12-24(21,22)13-16(15)18)9-5-8-14-6-3-2-4-7-14/h2-4,6-7,15-16H,5,8-13H2,1H3/t15-,16+/m0/s1
• InChIKey: QCSRIDBIRDMPIY-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-methanesulfonyl-4-(3-phenylpropyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-methanesulfonyl-4-(3-phenylpropyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(methylsulfonyl)-4-(3-phenylpropyl)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): -0.1621021
• LogD (pH = 7.4): -0.005593266
• Log P: -0.003183873
• 摩尔折射率: 92.8212 cm^3
• 极化性: 38.26211 Å^3
• 极化表面积: 74.76 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: 5
• 质子供体: 0
• Log P: 1.58
• LOG S: -2.26
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 4