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

• ChemBase编号: 331251
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: c1(nc(cc(n1)C)NC)N1CC2(CN(C(=O)CC2)Cc2cnccc2)CCC1
• Canonical SMILES: CNc1cc(C)nc(n1)N1CCCC2(C1)CCC(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C21H28N6O/c1-16-11-18(22-2)25-20(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: RLVHFMMOSGFHGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.27062768
• LogD (pH = 7.4): 1.0551902
• Log P: 1.5824226
• 摩尔折射率: 111.6595 cm^3
• 极化性: 41.281475 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: 2.89
• LOG S: -3.14
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 4