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

• ChemBase编号: 687009
• 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)CCCN3C(=O)CCC3)CCN([C@@H]2C1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCCN1CCCC1=O
• InChI: InChI=1S/C16H27N3O5S/c20-10-9-17-7-8-19(14-12-25(23,24)11-13(14)17)16(22)4-2-6-18-5-1-3-15(18)21/h13-14,20H,1-12H2/t13-,14+/m1/s1
• InChIKey: XZDQCCFSVLZOSU-KGLIPLIRSA-N

名称和登记号

名称

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

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): -2.856495
• LogD (pH = 7.4): -2.7760859
• Log P: -2.774958
• 摩尔折射率: 91.5938 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.38
• LOG S: -2.05
• 极化表面积: 98.23 Å^2
• 可自由旋转的化学键: 6