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

• ChemBase编号: 422158
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(c1nc(ncc1)C)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)c2ccnc(n2)C)CC(C1=O)c1ccccc1
• InChI: InChI=1S/C22H28N4O/c1-3-25-16-22(15-19(21(25)27)18-7-5-4-6-8-18)10-13-26(14-11-22)20-9-12-23-17(2)24-20/h4-9,12,19H,3,10-11,13-16H2,1-2H3
• InChIKey: KSJXBTWMKGABGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5341048
• LogD (pH = 7.4): 3.3603914
• Log P: 3.3950694
• 摩尔折射率: 108.669 cm^3
• 极化性: 41.040276 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 2.74
• LOG S: -4.2
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3