(4aR,7aS)-1-ethyl-4-(2-methyl-1,3-benzothiazole-5-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 690816
• 分子式: C17H21N3O3S2
• 平均质量: 379.49694
• 单一同位素质量: 379.10243355
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc4nc(sc4cc3)C)CCN([C@@H]2C1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C17H21N3O3S2/c1-3-19-6-7-20(15-10-25(22,23)9-14(15)19)17(21)12-4-5-16-13(8-12)18-11(2)24-16/h4-5,8,14-15H,3,6-7,9-10H2,1-2H3/t14-,15+/m1/s1
• InChIKey: XXELGVSPRKJRKF-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-ethyl-4-(2-methyl-1,3-benzothiazole-5-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-ethyl-4-(2-methyl-1,3-benzothiazole-5-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-ethyl-4-[(2-methyl-1,3-benzothiazol-5-yl)carbonyl]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): 0.39790425
• LogD (pH = 7.4): 0.5166039
• Log P: 0.5183474
• 摩尔折射率: 96.1821 cm^3
• 极化性: 39.21506 Å^3
• 极化表面积: 70.58 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: 0.43
• LOG S: -2.33
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 2