(4aS,7aR)-1-(3-chloro-5-methoxybenzoyl)-4-propyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 761900
• 分子式: C17H23ClN2O4S
• 平均质量: 386.89352
• 单一同位素质量: 386.10670591
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(cc(c3)OC)Cl)CCN([C@@H]2C1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cc(Cl)cc(c1)OC
• InChI: InChI=1S/C17H23ClN2O4S/c1-3-4-19-5-6-20(16-11-25(22,23)10-15(16)19)17(21)12-7-13(18)9-14(8-12)24-2/h7-9,15-16H,3-6,10-11H2,1-2H3/t15-,16+/m1/s1
• InChIKey: NJKSFGONQCBNSK-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(3-chloro-5-methoxybenzoyl)-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(3-chloro-5-methoxybenzoyl)-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(3-chloro-5-methoxybenzoyl)-4-propyloctahydrothieno[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): 1.0034728
• LogD (pH = 7.4): 1.2203505
• Log P: 1.2239525
• 摩尔折射率: 96.4627 cm^3
• 极化性: 38.445713 Å^3
• 极化表面积: 66.92 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: 2.36
• LOG S: -4.04
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4