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

• ChemBase编号: 450734
• 分子式: C16H20N4O2S2
• 平均质量: 364.4856
• 单一同位素质量: 364.1027679
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3nccs3)CCN2Cc2ncccc2)C1
• Canonical SMILES: O=S1(=O)C[C@@H]2[C@H](C1)N(CCN2Cc1ccccn1)Cc1nccs1
• InChI: InChI=1S/C16H20N4O2S2/c21-24(22)11-14-15(12-24)20(10-16-18-5-8-23-16)7-6-19(14)9-13-3-1-2-4-17-13/h1-5,8,14-15H,6-7,9-12H2/t14-,15+/m1/s1
• InChIKey: MFBUIEYQFVJWHG-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(pyridin-2-ylmethyl)-4-(1,3-thiazol-2-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(pyridin-2-ylmethyl)-4-(1,3-thiazol-2-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(pyridin-2-ylmethyl)-4-(1,3-thiazol-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): -0.20245768
• LogD (pH = 7.4): -0.13897893
• Log P: -0.13811508
• 摩尔折射率: 92.0619 cm^3
• 极化性: 37.330856 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.44
• LOG S: 0.08
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4