(4aS,7aR)-1-(5-methylpyridine-3-carbonyl)-4-(pyridin-3-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 615021
• 分子式: C19H22N4O3S
• 平均质量: 386.46798
• 单一同位素质量: 386.14126158
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(cnc3)C)CCN([C@@H]2C1)Cc1cnccc1
• Canonical SMILES: Cc1cncc(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1cccnc1
• InChI: InChI=1S/C19H22N4O3S/c1-14-7-16(10-21-8-14)19(24)23-6-5-22(11-15-3-2-4-20-9-15)17-12-27(25,26)13-18(17)23/h2-4,7-10,17-18H,5-6,11-13H2,1H3/t17-,18+/m1/s1
• InChIKey: ZLGNZQHEYGPGBX-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(5-methylpyridine-3-carbonyl)-4-(pyridin-3-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(5-methylpyridine-3-carbonyl)-4-(pyridin-3-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(5-methyl-3-pyridinyl)carbonyl]-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): -0.34751433
• LogD (pH = 7.4): -0.2998347
• Log P: -0.29920158
• 摩尔折射率: 101.2621 cm^3
• 极化性: 39.884327 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: -0.89
• LOG S: -1.27
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 3