5-(2-{3,9-diazaspiro[5.5]undecan-3-yl}-2-oxoethyl)-2-ethyl-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 857611
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: c1(c(=O)[nH]c(nc1C)CC)CC(=O)N1CCC2(CC1)CCNCC2
• Canonical SMILES: CCc1nc(C)c(c(=O)[nH]1)CC(=O)N1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C18H28N4O2/c1-3-15-20-13(2)14(17(24)21-15)12-16(23)22-10-6-18(7-11-22)4-8-19-9-5-18/h19H,3-12H2,1-2H3,(H,20,21,24)
• InChIKey: UOARNQSFQGFPGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{3,9-diazaspiro[5.5]undecan-3-yl}-2-oxoethyl)-2-ethyl-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-(2-{3,9-diazaspiro[5.5]undecan-3-yl}-2-oxoethyl)-2-ethyl-6-methyl-3H-pyrimidin-4-one
• 别名: 5-[2-(3,9-diazaspiro[5.5]undec-3-yl)-2-oxoethyl]-2-ethyl-6-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.157592
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.3674574
• LogD (pH = 7.4): -2.666088
• Log P: -1.0599371
• 摩尔折射率: 94.4307 cm^3
• 极化性: 36.132095 Å^3
• 极化表面积: 73.8 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: 4
• 质子供体: 2
• Log P: 1.06
• LOG S: -2.53
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3