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

• ChemBase编号: 592499
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1CCC2(CC1)CCNCC2
• Canonical SMILES: O=C(N1CCC2(CC1)CCNCC2)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C16H24N4O2/c1-12-18-11-13(15(22)19-12)10-14(21)20-8-4-16(5-9-20)2-6-17-7-3-16/h11,17H,2-10H2,1H3,(H,18,19,22)
• InChIKey: FLBZDTLVFDCFQY-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-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-(2-{3,9-diazaspiro[5.5]undecan-3-yl}-2-oxoethyl)-2-methyl-3H-pyrimidin-4-one
• 别名: 5-[2-(3,9-diazaspiro[5.5]undec-3-yl)-2-oxoethyl]-2-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.201536
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.271332
• LogD (pH = 7.4): -3.5878863
• Log P: -1.952139
• 摩尔折射率: 83.9847 cm^3
• 极化性: 32.456524 Å^3
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.07
• LOG S: -2.67
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 2