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

• ChemBase编号: 513838
• 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[nH]c(=O)cc3)CCN([C@@H]2C1)Cc1ccncc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccncc1)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C18H20N4O4S/c23-17-2-1-14(9-20-17)18(24)22-8-7-21(10-13-3-5-19-6-4-13)15-11-27(25,26)12-16(15)22/h1-6,9,15-16H,7-8,10-12H2,(H,20,23)/t15-,16+/m1/s1
• InChIKey: BTXHGVPHVGPREP-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(6-oxo-1,6-dihydropyridine-3-carbonyl)-4-(pyridin-4-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(6-oxo-1H-pyridine-3-carbonyl)-4-(pyridin-4-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 5-{[(4aS*,7aR*)-6,6-dioxido-4-(4-pyridinylmethyl)hexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.587047
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8467572
• LogD (pH = 7.4): -1.7751098
• Log P: -1.7738636
• 摩尔折射率: 99.1081 cm^3
• 极化性: 38.87993 Å^3
• 极化表面积: 99.68 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: -2.11
• LOG S: -0.24
• 极化表面积: 103.44 Å^2
• 可自由旋转的化学键: 3