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

• ChemBase编号: 475224
• 分子式: C18H20N4O3S
• 平均质量: 372.4414
• 单一同位素质量: 372.12561152
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cnccc3)CCN([C@@H]2C1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1cccnc1)c1cccnc1
• InChI: InChI=1S/C18H20N4O3S/c23-18(15-4-2-6-20-10-15)22-8-7-21(11-14-3-1-5-19-9-14)16-12-26(24,25)13-17(16)22/h1-6,9-10,16-17H,7-8,11-13H2/t16-,17+/m1/s1
• InChIKey: YLIORWAGXBOOFD-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(pyridin-3-ylmethyl)-4-(pyridine-3-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(pyridin-3-ylmethyl)-4-(pyridine-3-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(3-pyridinylcarbonyl)-4-(3-pyridinylmethyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.85021824
• LogD (pH = 7.4): -0.8131138
• Log P: -0.81262296
• 摩尔折射率: 96.2209 cm^3
• 极化性: 38.123795 Å^3
• 极化表面积: 83.47 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: 0
• Log P: -1.35
• LOG S: -0.77
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 3