(4aS,7aR)-1-(5-methylpyridine-3-carbonyl)-4-(pyridin-2-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 821919
• 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)Cc1ncccc1
• Canonical SMILES: Cc1cncc(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccn1
• InChI: InChI=1S/C19H22N4O3S/c1-14-8-15(10-20-9-14)19(24)23-7-6-22(11-16-4-2-3-5-21-16)17-12-27(25,26)13-18(17)23/h2-5,8-10,17-18H,6-7,11-13H2,1H3/t17-,18+/m1/s1
• InChIKey: VCKXJLROAKIDKR-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(5-methylpyridine-3-carbonyl)-4-(pyridin-2-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-2-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(5-methyl-3-pyridinyl)carbonyl]-4-(2-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): -0.25517523
• LogD (pH = 7.4): -0.2182137
• Log P: -0.21772969
• 摩尔折射率: 100.7399 cm^3
• 极化性: 39.885147 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