(4aS,7aR)-1-(3-hydroxypropanoyl)-4-(pyridin-4-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 502175
• 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)CCO)CCN([C@@H]2C1)Cc1ccncc1
• Canonical SMILES: OCCC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccncc1
• InChI: InChI=1S/C15H21N3O4S/c19-8-3-15(20)18-7-6-17(9-12-1-4-16-5-2-12)13-10-23(21,22)11-14(13)18/h1-2,4-5,13-14,19H,3,6-11H2/t13-,14+/m1/s1
• InChIKey: SYYXXFLHOPEYBH-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(3-hydroxypropanoyl)-4-(pyridin-4-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(3-hydroxypropanoyl)-4-(pyridin-4-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 3-[(4aS*,7aR*)-6,6-dioxido-4-(4-pyridinylmethyl)hexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-3-oxo-1-propanol

理论计算性质

JChem

• Acid pKa: 15.771101
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0990212
• LogD (pH = 7.4): -2.0303092
• Log P: -2.0293603
• 摩尔折射率: 84.1089 cm^3
• 极化性: 33.983116 Å^3
• 极化表面积: 90.81 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: -1.54
• LOG S: -0.37
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 4