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

• ChemBase编号: 549952
• 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)Cc1cnccc1
• Canonical SMILES: OCCC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1cccnc1
• InChI: InChI=1S/C15H21N3O4S/c19-7-3-15(20)18-6-5-17(9-12-2-1-4-16-8-12)13-10-23(21,22)11-14(13)18/h1-2,4,8,13-14,19H,3,5-7,9-11H2/t13-,14+/m1/s1
• InChIKey: NCYLQNCPUZWVAF-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(3-hydroxypropanoyl)-4-(pyridin-3-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(3-hydroxypropanoyl)-4-(pyridin-3-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 3-[(4aS*,7aR*)-6,6-dioxido-4-(3-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): -2.0771031
• LogD (pH = 7.4): -2.029995
• Log P: -2.0293603
• 摩尔折射率: 84.1089 cm^3
• 极化性: 33.983356 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