(4aS,7aR)-1-(naphthalen-2-ylmethyl)-4-propanoyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 592864
• 分子式: C20H24N2O3S
• 平均质量: 372.48116
• 单一同位素质量: 372.15076364
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)CC)CCN([C@H]2C1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: CCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C20H24N2O3S/c1-2-20(23)22-10-9-21(18-13-26(24,25)14-19(18)22)12-15-7-8-16-5-3-4-6-17(16)11-15/h3-8,11,18-19H,2,9-10,12-14H2,1H3/t18-,19+/m0/s1
• InChIKey: CAGZDTGMNPYQFL-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(naphthalen-2-ylmethyl)-4-propanoyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(naphthalen-2-ylmethyl)-4-propanoyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(2-naphthylmethyl)-4-propionyloctahydrothieno[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): 1.2570566
• LogD (pH = 7.4): 1.4553435
• Log P: 1.45856
• 摩尔折射率: 100.9413 cm^3
• 极化性: 41.69256 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.91
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3