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

• ChemBase编号: 685768
• 分子式: C22H27ClN4O
• 平均质量: 398.92898
• 单一同位素质量: 398.18733918
• SMILES: c1(nc(ncc1CC)C)N1CCC2(CN(C(=O)C2)Cc2ccc(Cl)cc2)CC1
• Canonical SMILES: CCc1cnc(nc1N1CCC2(CC1)CC(=O)N(C2)Cc1ccc(cc1)Cl)C
• InChI: InChI=1S/C22H27ClN4O/c1-3-18-13-24-16(2)25-21(18)26-10-8-22(9-11-26)12-20(28)27(15-22)14-17-4-6-19(23)7-5-17/h4-7,13H,3,8-12,14-15H2,1-2H3
• InChIKey: CFVZPAQURGMPOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4763038
• LogD (pH = 7.4): 4.121258
• Log P: 4.141312
• 摩尔折射率: 113.7095 cm^3
• 极化性: 42.82695 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.47
• LOG S: -5.07
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4