(4aS,7aR)-1-(2-hydroxypyridine-3-carbonyl)-4-propyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 678060
• 分子式: C15H21N3O4S
• 平均质量: 339.40994
• 单一同位素质量: 339.12527717
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(nccc3)O)CCN([C@@H]2C1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cccnc1O
• InChI: InChI=1S/C15H21N3O4S/c1-2-6-17-7-8-18(13-10-23(21,22)9-12(13)17)15(20)11-4-3-5-16-14(11)19/h3-5,12-13H,2,6-10H2,1H3,(H,16,19)/t12-,13+/m1/s1
• InChIKey: FPOXZBLHEGXROI-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2-hydroxypyridine-3-carbonyl)-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2-hydroxypyridine-3-carbonyl)-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 3-{[(4aS*,7aR*)-6,6-dioxido-4-propylhexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-2-pyridinol

理论计算性质

JChem

• Acid pKa: 10.011766
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.32514662
• LogD (pH = 7.4): 0.49703678
• Log P: 0.5007989
• 摩尔折射率: 85.3322 cm^3
• 极化性: 33.77118 Å^3
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.03
• LOG S: -2.1
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 3