(4aS,7aR)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-(pyridin-2-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 401576
• 分子式: C18H24N4O2S2
• 平均质量: 392.53876
• 单一同位素质量: 392.13406803
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3nc(sc3)CC)CCN2Cc2ncccc2)C1
• Canonical SMILES: CCc1scc(n1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccn1
• InChI: InChI=1S/C18H24N4O2S2/c1-2-18-20-15(11-25-18)10-22-8-7-21(9-14-5-3-4-6-19-14)16-12-26(23,24)13-17(16)22/h3-6,11,16-17H,2,7-10,12-13H2,1H3/t16-,17+/m1/s1
• InChIKey: AIGDIKFJGPSUQY-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-(pyridin-2-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-(pyridin-2-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-(pyridin-2-ylmethyl)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): 0.6099995
• LogD (pH = 7.4): 0.6926386
• Log P: 0.6937909
• 摩尔折射率: 101.2803 cm^3
• 极化性: 40.919495 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.13
• LOG S: 0.36
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5