2-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]-7-propyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 363139
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: C12(C(=O)N(CCC2)CCC)CN(C(=O)CCc2c(nc(nc2C)O)C)CC1
• Canonical SMILES: CCCN1CCCC2(C1=O)CCN(C2)C(=O)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C20H30N4O3/c1-4-10-23-11-5-8-20(18(23)26)9-12-24(13-20)17(25)7-6-16-14(2)21-19(27)22-15(16)3/h4-13H2,1-3H3,(H,21,22,27)
• InChIKey: YSCXMDZWHGUNJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]-7-propyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 13.365724
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2416548
• LogD (pH = 7.4): 1.2416618
• Log P: 1.2416624
• 摩尔折射率: 103.2419 cm^3
• 极化性: 39.450066 Å^3
• 极化表面积: 86.63 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: 5
• 质子供体: 1
• Log P: 0.02
• LOG S: -3.26
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 5