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

• ChemBase编号: 656435
• 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)c3ccncc3)CCN([C@@H]2C1)Cc1ccncc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccncc1)c1ccncc1
• InChI: InChI=1S/C18H20N4O3S/c23-18(15-3-7-20-8-4-15)22-10-9-21(11-14-1-5-19-6-2-14)16-12-26(24,25)13-17(16)22/h1-8,16-17H,9-13H2/t16-,17+/m1/s1
• InChIKey: XLRQFRRUGQCZLA-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(pyridin-4-ylmethyl)-4-(pyridine-4-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(pyridin-4-ylmethyl)-4-(pyridine-4-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-isonicotinoyl-4-(4-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): -0.86871976
• LogD (pH = 7.4): -0.81337196
• Log P: -0.81262296
• 摩尔折射率: 96.2209 cm^3
• 极化性: 38.122944 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: -1.44
• LOG S: -0.7
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 3