(4aR,7aS)-1-(2-hydroxyethyl)-4-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 636491
• 分子式: C14H24N4O3S
• 平均质量: 328.43036
• 单一同位素质量: 328.15691165
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2CCc1n(ccn1)C)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CCc1nccn1C
• InChI: InChI=1S/C14H24N4O3S/c1-16-5-3-15-14(16)2-4-17-6-7-18(8-9-19)13-11-22(20,21)10-12(13)17/h3,5,12-13,19H,2,4,6-11H2,1H3/t12-,13+/m0/s1
• InChIKey: NCDDEKWUXLAEGF-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-hydroxyethyl)-4-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-hydroxyethyl)-4-[2-(1-methylimidazol-2-yl)ethyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aR*,7aS*)-4-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-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): -3.23199
• LogD (pH = 7.4): -1.9141147
• Log P: -1.7330637
• 摩尔折射率: 83.7632 cm^3
• 极化性: 33.67989 Å^3
• 极化表面积: 78.67 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: -1.56
• LOG S: 0.48
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5