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

• ChemBase编号: 607227
• 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)c3nc(CO)ccc3)CCN([C@@H]2C1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cccc(n1)CO
• InChI: InChI=1S/C15H21N3O4S/c1-2-17-6-7-18(14-10-23(21,22)9-13(14)17)15(20)12-5-3-4-11(8-19)16-12/h3-5,13-14,19H,2,6-10H2,1H3/t13-,14+/m1/s1
• InChIKey: MIZIPXBLFKWEQI-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-ethyl-4-[6-(hydroxymethyl)pyridine-2-carbonyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-ethyl-4-[6-(hydroxymethyl)pyridine-2-carbonyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (6-{[(4aS*,7aR*)-4-ethyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}pyridin-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 14.140329
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3657165
• LogD (pH = 7.4): -1.2641056
• Log P: -1.2626432
• 摩尔折射率: 84.4355 cm^3
• 极化性: 33.780052 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: -1.83
• LOG S: -1.42
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 3