(4aS,7aR)-1-(4,6-dimethylpyridine-3-carbonyl)-4-(2-methoxyethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 736419
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(cc(nc3)C)C)CCN([C@@H]2C1)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cnc(cc1C)C
• InChI: InChI=1S/C17H25N3O4S/c1-12-8-13(2)18-9-14(12)17(21)20-5-4-19(6-7-24-3)15-10-25(22,23)11-16(15)20/h8-9,15-16H,4-7,10-11H2,1-3H3/t15-,16+/m1/s1
• InChIKey: XEKLZJWZTQPJHM-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(4,6-dimethylpyridine-3-carbonyl)-4-(2-methoxyethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(4,6-dimethylpyridine-3-carbonyl)-4-(2-methoxyethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(4,6-dimethylpyridin-3-yl)carbonyl]-4-(2-methoxyethyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0026847
• LogD (pH = 7.4): -0.726273
• Log P: -0.7216076
• 摩尔折射率: 94.4414 cm^3
• 极化性: 37.362934 Å^3
• 极化表面积: 79.81 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: 6
• 质子供体: 0
• Log P: -0.8
• LOG S: -2.51
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 4