(4aR,7aS)-1-(2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}pyrimidin-4-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 482615
• 分子式: C17H21N5O2S2
• 平均质量: 391.51094
• 单一同位素质量: 391.11366694
• SMILES: S1(=O)(=O)C[C@H]2N(c3nc(N4Cc5c(scc5)CC4)ncc3)CCN[C@H]2C1
• Canonical SMILES: O=S1(=O)C[C@H]2[C@@H](C1)N(CCN2)c1ccnc(n1)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C17H21N5O2S2/c23-26(24)10-13-14(11-26)22(7-5-18-13)16-1-4-19-17(20-16)21-6-2-15-12(9-21)3-8-25-15/h1,3-4,8,13-14,18H,2,5-7,9-11H2/t13-,14+/m0/s1
• InChIKey: YVORBBWANUOOCH-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}pyrimidin-4-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-{4H,6H,7H-thieno[3,2-c]pyridin-5-yl}pyrimidin-4-yl)-hexahydro-2H-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-[2-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)pyrimidin-4-yl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.90263796
• LogD (pH = 7.4): 1.2429497
• Log P: 1.4602723
• 摩尔折射率: 102.4591 cm^3
• 极化性: 39.1309 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.18
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 2