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

• ChemBase编号: 760202
• 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)Cc3sc(nc3C)C)CCN([C@@H]2C1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Cc1sc(nc1C)C
• InChI: InChI=1S/C15H23N3O4S2/c1-10-14(23-11(2)16-10)7-15(20)18-4-3-17(5-6-19)12-8-24(21,22)9-13(12)18/h12-13,19H,3-9H2,1-2H3/t12-,13+/m1/s1
• InChIKey: SVKQKXYOTPDDHU-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]-4-(2-hydroxyethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]-4-(2-hydroxyethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aR*,7aS*)-4-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-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): -1.841121
• LogD (pH = 7.4): -1.7670479
• Log P: -1.7660208
• 摩尔折射率: 90.2905 cm^3
• 极化性: 36.244373 Å^3
• 极化表面积: 90.81 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: 1
• Log P: -0.24
• LOG S: -3.03
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 4