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

• ChemBase编号: 649912
• 分子式: C14H19N3O5S2
• 平均质量: 373.44776
• 单一同位素质量: 373.07661272
• SMILES: [C@H]12N(S(=O)(=O)C)CCN([C@H]1CS(=O)(=O)C2)C(=O)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)S(=O)(=O)C
• InChI: InChI=1S/C14H19N3O5S2/c1-10-4-3-5-11(15-10)14(18)16-6-7-17(23(2,19)20)13-9-24(21,22)8-12(13)16/h3-5,12-13H,6-9H2,1-2H3/t12-,13+/m0/s1
• InChIKey: XCKBPYLUUPMXKC-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-methanesulfonyl-4-(6-methylpyridine-2-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-methanesulfonyl-4-(6-methylpyridine-2-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(6-methyl-2-pyridinyl)carbonyl]-4-(methylsulfonyl)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): -2.080355
• LogD (pH = 7.4): -2.080271
• Log P: -2.08027
• 摩尔折射率: 85.8569 cm^3
• 极化性: 35.13812 Å^3
• 极化表面积: 104.72 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.23
• LOG S: -2.18
• 极化表面积: 104.72 Å^2
• 可自由旋转的化学键: 1