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

• ChemBase编号: 705177
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)CCc2c(nc(nc2C)O)C)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C18H26N4O3/c1-12-14(13(2)20-17(25)19-12)5-6-15(23)22-10-8-18(11-22)7-4-9-21(3)16(18)24/h4-11H2,1-3H3,(H,19,20,25)
• InChIKey: BJDDNLFOYJEQIJ-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-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]-7-methyl-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): 0.36232486
• LogD (pH = 7.4): 0.36233145
• Log P: 0.36233202
• 摩尔折射率: 93.9693 cm^3
• 极化性: 35.78184 Å^3
• 极化表面积: 86.63 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: 5
• 质子供体: 1
• Log P: -1.04
• LOG S: -2.15
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3