9-(2,6-diaminopyrimidin-4-yl)-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 703214
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: n1c(N2CCC3(CN(C(=O)C(C3)c3ccccc3)CC)CC2)cc(nc1N)N
• Canonical SMILES: CCN1CC2(CCN(CC2)c2cc(N)nc(n2)N)CC(C1=O)c1ccccc1
• InChI: InChI=1S/C21H28N6O/c1-2-26-14-21(13-16(19(26)28)15-6-4-3-5-7-15)8-10-27(11-9-21)18-12-17(22)24-20(23)25-18/h3-7,12,16H,2,8-11,13-14H2,1H3,(H4,22,23,24,25)
• InChIKey: RTXXRODZYOLPJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2,6-diaminopyrimidin-4-yl)-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2,6-diaminopyrimidin-4-yl)-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2,6-diamino-4-pyrimidinyl)-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 17.08249
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.81241375
• LogD (pH = 7.4): 2.1043816
• Log P: 2.28577
• 摩尔折射率: 113.7049 cm^3
• 极化性: 41.551567 Å^3
• 极化表面积: 101.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.16
• LOG S: -3.82
• 极化表面积: 101.37 Å^2
• 可自由旋转的化学键: 3