(4aS,7aR)-1-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-4-(2-hydroxyethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 678382
• 分子式: C16H29N3O5S
• 平均质量: 375.48356
• 单一同位素质量: 375.18279204
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2CC(=O)N1C[C@@H](O[C@@H](C1)C)C)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CC(=O)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C16H29N3O5S/c1-12-7-19(8-13(2)24-12)16(21)9-18-4-3-17(5-6-20)14-10-25(22,23)11-15(14)18/h12-15,20H,3-11H2,1-2H3/t12-,13+,14-,15+/m1/s1
• InChIKey: YSSLHOQTXYMQBF-BARDWOONSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-4-(2-hydroxyethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-4-(2-hydroxyethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aR*,7aS*)-4-{2-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-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: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.4193
• LogD (pH = 7.4): -2.1447897
• Log P: -2.1398797
• 摩尔折射率: 92.885 cm^3
• 极化性: 37.85373 Å^3
• 极化表面积: 90.39 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: 7
• 质子供体: 1
• Log P: -0.38
• LOG S: -2.92
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 4