(4aR,7aS)-1-(2-hydroxyethyl)-4-(4-propyl-1,2,3-thiadiazole-5-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 836147
• 分子式: C14H22N4O4S2
• 平均质量: 374.47888
• 单一同位素质量: 374.1082472
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(nns3)CCC)CCN([C@@H]2C1)CCO
• Canonical SMILES: CCCc1nnsc1C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CCO
• InChI: InChI=1S/C14H22N4O4S2/c1-2-3-10-13(23-16-15-10)14(20)18-5-4-17(6-7-19)11-8-24(21,22)9-12(11)18/h11-12,19H,2-9H2,1H3/t11-,12+/m1/s1
• InChIKey: UBVNTCZFQOBRDX-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-hydroxyethyl)-4-(4-propyl-1,2,3-thiadiazole-5-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-hydroxyethyl)-4-(4-propyl-1,2,3-thiadiazole-5-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aR*,7aS*)-6,6-dioxido-4-[(4-propyl-1,2,3-thiadiazol-5-yl)carbonyl]hexahydrothieno[3,4-b]pyrazin-1(2H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.592457
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.8042837
• LogD (pH = 7.4): -0.79432994
• Log P: -0.79420155
• 摩尔折射率: 90.1159 cm^3
• 极化性: 35.34537 Å^3
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.47
• LOG S: -2.84
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 5