8-(5-ethyl-2-methylpyrimidin-4-yl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 606829
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: C1(=O)N(C2(CC1c1ccccc1)CCN(c1nc(ncc1CC)C)CC2)C
• Canonical SMILES: CCc1cnc(nc1N1CCC2(CC1)CC(C(=O)N2C)c1ccccc1)C
• InChI: InChI=1S/C22H28N4O/c1-4-17-15-23-16(2)24-20(17)26-12-10-22(11-13-26)14-19(21(27)25(22)3)18-8-6-5-7-9-18/h5-9,15,19H,4,10-14H2,1-3H3
• InChIKey: ZAYXMRBEZPRHMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-ethyl-2-methylpyrimidin-4-yl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(5-ethyl-2-methylpyrimidin-4-yl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(5-ethyl-2-methyl-4-pyrimidinyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6714177
• LogD (pH = 7.4): 3.3108537
• Log P: 3.330804
• 摩尔折射率: 108.9077 cm^3
• 极化性: 40.962624 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: 2.84
• LOG S: -4.28
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3