2-[(4-chlorophenyl)methyl]-8-(6-ethyl-2-methylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 832699
• 分子式: C22H27ClN4O
• 平均质量: 398.92898
• 单一同位素质量: 398.18733918
• SMILES: N1(C(=O)CC2(C1)CCN(c1nc(nc(c1)CC)C)CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: CCc1cc(nc(n1)C)N1CCC2(CC1)CC(=O)N(C2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C22H27ClN4O/c1-3-19-12-20(25-16(2)24-19)26-10-8-22(9-11-26)13-21(28)27(15-22)14-17-4-6-18(23)7-5-17/h4-7,12H,3,8-11,13-15H2,1-2H3
• InChIKey: QAOUBEXMQATFFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chlorophenyl)methyl]-8-(6-ethyl-2-methylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(4-chlorophenyl)methyl]-8-(6-ethyl-2-methylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(4-chlorobenzyl)-8-(6-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): 2.7307694
• LogD (pH = 7.4): 3.9638653
• Log P: 4.070964
• 摩尔折射率: 113.2857 cm^3
• 极化性: 42.825573 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