(4aS,7aR)-1-[(6-methylpyridin-2-yl)methyl]-4-(pyridine-2-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 622822
• 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)c3ncccc3)CCN([C@H]2C1)Cc1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)c1ccccn1
• InChI: InChI=1S/C19H22N4O3S/c1-14-5-4-6-15(21-14)11-22-9-10-23(18-13-27(25,26)12-17(18)22)19(24)16-7-2-3-8-20-16/h2-8,17-18H,9-13H2,1H3/t17-,18+/m0/s1
• InChIKey: MAMOQBOKPXQVKG-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(6-methylpyridin-2-yl)methyl]-4-(pyridine-2-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(6-methylpyridin-2-yl)methyl]-4-(pyridine-2-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(6-methyl-2-pyridinyl)methyl]-4-(2-pyridinylcarbonyl)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): -0.30596012
• LogD (pH = 7.4): -0.21522248
• Log P: -0.21393059
• 摩尔折射率: 99.9182 cm^3
• 极化性: 39.89008 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: -0.6
• LOG S: -1.51
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 3