8-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 690221
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)CCc1c(nc(nc1C)O)C)CC2)C
• Canonical SMILES: O=C(N1CCC2(CC1)CC(=O)N(C2)C)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C18H26N4O3/c1-12-14(13(2)20-17(25)19-12)4-5-15(23)22-8-6-18(7-9-22)10-16(24)21(3)11-18/h4-11H2,1-3H3,(H,19,20,25)
• InChIKey: OACYAKPQQXOAJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[3-(2-hydroxy-4,6-dimethyl-5-pyrimidinyl)propanoyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-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): -0.14960943
• LogD (pH = 7.4): -0.1496029
• Log P: -0.14960235
• 摩尔折射率: 93.9175 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: -1.13
• LOG S: -2.07
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3