(4aS,7aR)-1-(2-hydroxyacetyl)-4-(pyridin-4-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 838078
• 分子式: C14H19N3O4S
• 平均质量: 325.38336
• 单一同位素质量: 325.1096271
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CO)CCN([C@@H]2C1)Cc1ccncc1
• Canonical SMILES: OCC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccncc1
• InChI: InChI=1S/C14H19N3O4S/c18-8-14(19)17-6-5-16(7-11-1-3-15-4-2-11)12-9-22(20,21)10-13(12)17/h1-4,12-13,18H,5-10H2/t12-,13+/m1/s1
• InChIKey: PFCOEXDLOVPZCR-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.630501
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3266184
• LogD (pH = 7.4): -2.2671852
• Log P: -2.266373
• 摩尔折射率: 79.4095 cm^3
• 极化性: 32.15378 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: -1.71
• LOG S: -0.12
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 3