(4aR,7aS)-1-(2-{2-azaspiro[4.4]nonan-2-yl}pyrimidin-4-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 395167
• 分子式: C18H27N5O2S
• 平均质量: 377.50428
• 单一同位素质量: 377.18854613
• SMILES: S1(=O)(=O)C[C@H]2N(c3nc(N4CC5(CC4)CCCC5)ncc3)CCN[C@H]2C1
• Canonical SMILES: O=S1(=O)C[C@H]2[C@@H](C1)N(CCN2)c1ccnc(n1)N1CCC2(C1)CCCC2
• InChI: InChI=1S/C18H27N5O2S/c24-26(25)11-14-15(12-26)23(10-8-19-14)16-3-7-20-17(21-16)22-9-6-18(13-22)4-1-2-5-18/h3,7,14-15,19H,1-2,4-6,8-13H2/t14-,15+/m0/s1
• InChIKey: LGJIAHXVIGTYSZ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-{2-azaspiro[4.4]nonan-2-yl}pyrimidin-4-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-{2-azaspiro[4.4]nonan-2-yl}pyrimidin-4-yl)-hexahydro-2H-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-[2-(2-azaspiro[4.4]non-2-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): -1.025857
• LogD (pH = 7.4): 1.1262443
• Log P: 1.3572118
• 摩尔折射率: 101.3471 cm^3
• 极化性: 39.411327 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: 1.72
• LOG S: -2.41
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 2