8-[6-methyl-2-(methylamino)pyrimidin-4-yl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 647466
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: n1c(N2CC3(CN(C(=O)CC3)Cc3cnccc3)CCC2)cc(nc1NC)C
• Canonical SMILES: CNc1nc(C)cc(n1)N1CCCC2(C1)CCC(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C21H28N6O/c1-16-11-18(25-20(22-2)24-16)26-10-4-7-21(14-26)8-6-19(28)27(15-21)13-17-5-3-9-23-12-17/h3,5,9,11-12H,4,6-8,10,13-15H2,1-2H3,(H,22,24,25)
• InChIKey: ZSDSDLPYVLRJQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[6-methyl-2-(methylamino)pyrimidin-4-yl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[6-methyl-2-(methylamino)pyrimidin-4-yl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[6-methyl-2-(methylamino)pyrimidin-4-yl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 16.996918
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.29484442
• LogD (pH = 7.4): 0.99520564
• Log P: 1.5824226
• 摩尔折射率: 111.6595 cm^3
• 极化性: 41.28138 Å^3
• 极化表面积: 74.25 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: 4
• 质子供体: 1
• Log P: 0.75
• LOG S: -1.31
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 4