7-methyl-2-(2-methyl-5-propylpyrimidin-4-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 563083
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: C12(C(=O)N(CCC2)C)CN(c2nc(ncc2CCC)C)CC1
• Canonical SMILES: CCCc1cnc(nc1N1CCC2(C1)CCCN(C2=O)C)C
• InChI: InChI=1S/C17H26N4O/c1-4-6-14-11-18-13(2)19-15(14)21-10-8-17(12-21)7-5-9-20(3)16(17)22/h11H,4-10,12H2,1-3H3
• InChIKey: MLOYWTFFVQYHGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-(2-methyl-5-propylpyrimidin-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-(2-methyl-5-propylpyrimidin-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-(2-methyl-5-propylpyrimidin-4-yl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0786693
• LogD (pH = 7.4): 2.709727
• Log P: 2.7289839
• 摩尔折射率: 88.9449 cm^3
• 极化性: 33.213295 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: 1.82
• LOG S: -2.96
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3