(4aS,7aR)-1-(4-chloro-2-methoxybenzoyl)-4-methyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 754695
• 分子式: C15H19ClN2O4S
• 平均质量: 358.84036
• 单一同位素质量: 358.07540578
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(cc(cc3)Cl)OC)CCN([C@@H]2C1)C
• Canonical SMILES: COc1cc(Cl)ccc1C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C
• InChI: InChI=1S/C15H19ClN2O4S/c1-17-5-6-18(13-9-23(20,21)8-12(13)17)15(19)11-4-3-10(16)7-14(11)22-2/h3-4,7,12-13H,5-6,8-9H2,1-2H3/t12-,13+/m1/s1
• InChIKey: OVUOUNKCQLHTGA-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(4-chloro-2-methoxybenzoyl)-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(4-chloro-2-methoxybenzoyl)-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(4-chloro-2-methoxybenzoyl)-4-methyloctahydrothieno[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): 0.27541
• LogD (pH = 7.4): 0.34367856
• Log P: 0.34462216
• 摩尔折射率: 87.1901 cm^3
• 极化性: 34.792805 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.98
• LOG S: -2.65
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 2