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

• ChemBase编号: 528785
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: N1(C(=O)CCC2(C1)CN(c1cc(ncn1)N(C)C)CCC2)Cc1cnccc1
• Canonical SMILES: CN(c1ncnc(c1)N1CCCC2(C1)CCC(=O)N(C2)Cc1cccnc1)C
• InChI: InChI=1S/C21H28N6O/c1-25(2)18-11-19(24-16-23-18)26-10-4-7-21(14-26)8-6-20(28)27(15-21)13-17-5-3-9-22-12-17/h3,5,9,11-12,16H,4,6-8,10,13-15H2,1-2H3
• InChIKey: HYXSOUMXRIBEEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[6-(dimethylamino)pyrimidin-4-yl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[6-(dimethylamino)pyrimidin-4-yl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[6-(dimethylamino)pyrimidin-4-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: 0
• LogD (pH = 5.5): 0.5639357
• LogD (pH = 7.4): 1.8663379
• Log P: 2.0019898
• 摩尔折射率: 111.6703 cm^3
• 极化性: 41.354073 Å^3
• 极化表面积: 65.46 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: 0
• Log P: 1.56
• LOG S: -2.01
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4