2-ethyl-9-{2-methylthieno[3,2-d]pyrimidin-4-yl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 845408
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: c1(c2c(nc(n1)C)ccs2)N1CCC2(CN(C(=O)CC2)CC)CC1
• Canonical SMILES: CCN1CC2(CCN(CC2)c2nc(C)nc3c2scc3)CCC1=O
• InChI: InChI=1S/C18H24N4OS/c1-3-21-12-18(6-4-15(21)23)7-9-22(10-8-18)17-16-14(5-11-24-16)19-13(2)20-17/h5,11H,3-4,6-10,12H2,1-2H3
• InChIKey: ODBXSZVXEJXXEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-{2-methylthieno[3,2-d]pyrimidin-4-yl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-{2-methylthieno[3,2-d]pyrimidin-4-yl}-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-(2-methylthieno[3,2-d]pyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8752203
• LogD (pH = 7.4): 2.946682
• Log P: 2.947674
• 摩尔折射率: 96.9676 cm^3
• 极化性: 37.619366 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 2.55
• LOG S: -3.89
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2