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

• ChemBase编号: 626519
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(c1nc(ncc1)N)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)c2ccnc(n2)N)CC(C1=O)c1ccccc1
• InChI: InChI=1S/C21H27N5O/c1-2-25-15-21(14-17(19(25)27)16-6-4-3-5-7-16)9-12-26(13-10-21)18-8-11-23-20(22)24-18/h3-8,11,17H,2,9-10,12-15H2,1H3,(H2,22,23,24)
• InChIKey: OJMDHVIGYCBVCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.83134
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2032838
• LogD (pH = 7.4): 2.2713373
• Log P: 2.5202384
• 摩尔折射率: 108.691 cm^3
• 极化性: 40.413513 Å^3
• 极化表面积: 75.35 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: 1
• Log P: 2.57
• LOG S: -4.06
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3