7-methyl-2-{2-methylthieno[2,3-d]pyrimidin-4-yl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 501431
• 分子式: C16H20N4OS
• 平均质量: 316.4212
• 单一同位素质量: 316.13578228
• SMILES: c1(c2c(nc(n1)C)scc2)N1CC2(C(=O)N(CCC2)C)CC1
• Canonical SMILES: Cc1nc(N2CCC3(C2)CCCN(C3=O)C)c2c(n1)scc2
• InChI: InChI=1S/C16H20N4OS/c1-11-17-13(12-4-9-22-14(12)18-11)20-8-6-16(10-20)5-3-7-19(2)15(16)21/h4,9H,3,5-8,10H2,1-2H3
• InChIKey: XWEPSEAMWASWDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-{2-methylthieno[2,3-d]pyrimidin-4-yl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-{2-methylthieno[2,3-d]pyrimidin-4-yl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-(2-methylthieno[2,3-d]pyrimidin-4-yl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4947388
• LogD (pH = 7.4): 2.6003687
• Log P: 2.6018996
• 摩尔折射率: 87.9944 cm^3
• 极化性: 33.292747 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.54
• LOG S: -2.82
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 1