(4aR,7aS)-1-(2-hydroxyethyl)-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 653624
• 分子式: C15H23N3O4S2
• 平均质量: 373.49082
• 单一同位素质量: 373.11299823
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCc3c(ncs3)C)CCN([C@@H]2C1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCc1scnc1C
• InChI: InChI=1S/C15H23N3O4S2/c1-11-14(23-10-16-11)2-3-15(20)18-5-4-17(6-7-19)12-8-24(21,22)9-13(12)18/h10,12-13,19H,2-9H2,1H3/t12-,13+/m1/s1
• InChIKey: WTFYPQVQOOIENA-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-hydroxyethyl)-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-hydroxyethyl)-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aR*,7aS*)-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.592457
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5263869
• LogD (pH = 7.4): -1.4456488
• Log P: -1.4445168
• 摩尔折射率: 90.6048 cm^3
• 极化性: 36.32156 Å^3
• 极化表面积: 90.81 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: 6
• 质子供体: 1
• Log P: -0.39
• LOG S: -2.9
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 5