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

• ChemBase编号: 761476
• 分子式: C18H20N4O4S
• 平均质量: 388.4408
• 单一同位素质量: 388.12052614
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(nccc3)O)CCN([C@@H]2C1)Cc1ncccc1
• Canonical SMILES: Oc1ncccc1C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccn1
• InChI: InChI=1S/C18H20N4O4S/c23-17-14(5-3-7-20-17)18(24)22-9-8-21(10-13-4-1-2-6-19-13)15-11-27(25,26)12-16(15)22/h1-7,15-16H,8-12H2,(H,20,23)/t15-,16+/m1/s1
• InChIKey: RYLVOVQTUXRERH-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.01176
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.1878983
• LogD (pH = 7.4): 0.20841332
• Log P: 0.20974113
• 摩尔折射率: 97.9931 cm^3
• 极化性: 38.769947 Å^3
• 极化表面积: 103.7 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: 7
• 质子供体: 1
• Log P: -1.97
• LOG S: -0.36
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 3