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

• ChemBase编号: 573855
• 分子式: C16H27N3O5S
• 平均质量: 373.46768
• 单一同位素质量: 373.16714198
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CN3C(=O)CCCCC3)CCN([C@@H]2C1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CN1CCCCCC1=O
• InChI: InChI=1S/C16H27N3O5S/c20-9-8-17-6-7-19(14-12-25(23,24)11-13(14)17)16(22)10-18-5-3-1-2-4-15(18)21/h13-14,20H,1-12H2/t13-,14+/m1/s1
• InChIKey: QEWLBDASEPDORH-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-hydroxyethyl)-4-[2-(2-oxoazepan-1-yl)acetyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-hydroxyethyl)-4-[2-(2-oxoazepan-1-yl)acetyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 1-{2-[(4aS*,7aR*)-4-(2-hydroxyethyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-2-oxoethyl}azepan-2-one

理论计算性质

JChem

• Acid pKa: 15.592389
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4889426
• LogD (pH = 7.4): -2.4125607
• Log P: -2.4114945
• 摩尔折射率: 91.3414 cm^3
• 极化性: 36.875153 Å^3
• 极化表面积: 98.23 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: -0.64
• LOG S: -2.69
• 极化表面积: 98.23 Å^2
• 可自由旋转的化学键: 4