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

• ChemBase编号: 341684
• 分子式: C16H24N4O3S2
• 平均质量: 384.51676
• 单一同位素质量: 384.12898265
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3sc(nc3)CN3CCCC3)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cnc(s1)CN1CCCC1
• InChI: InChI=1S/C16H24N4O3S2/c1-18-6-7-20(13-11-25(22,23)10-12(13)18)16(21)14-8-17-15(24-14)9-19-4-2-3-5-19/h8,12-13H,2-7,9-11H2,1H3/t12-,13+/m1/s1
• InChIKey: SQYUWOFMVLQHDD-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-methyl-4-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-methyl-4-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-methyl-4-{[2-(1-pyrrolidinylmethyl)-1,3-thiazol-5-yl]carbonyl}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): -1.060659
• LogD (pH = 7.4): -0.89267683
• Log P: -0.89015836
• 摩尔折射率: 96.3253 cm^3
• 极化性: 38.189865 Å^3
• 极化表面积: 73.82 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: -0.73
• LOG S: -2.69
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 3