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

• ChemBase编号: 589767
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: c1(nc(ncc1CC)C)N1CCC2(CN(C(=O)C2)Cc2cc(OC)ccc2)CC1
• Canonical SMILES: CCc1cnc(nc1N1CCC2(CC1)CC(=O)N(C2)Cc1cccc(c1)OC)C
• InChI: InChI=1S/C23H30N4O2/c1-4-19-14-24-17(2)25-22(19)26-10-8-23(9-11-26)13-21(28)27(16-23)15-18-6-5-7-20(12-18)29-3/h5-7,12,14H,4,8-11,13,15-16H2,1-3H3
• InChIKey: UNUCXWUDCIFJIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.715981
• LogD (pH = 7.4): 3.3609848
• Log P: 3.3810399
• 摩尔折射率: 115.3679 cm^3
• 极化性: 43.478615 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.8
• LOG S: -4.47
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5