6-(1-{2-oxo-1-oxaspiro[4.4]nonane-4-carbonyl}piperidin-3-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 469411
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: C1(C(=O)N2CC(c3cc(=O)[nH]cn3)CCC2)C2(OC(=O)C1)CCCC2
• Canonical SMILES: O=C1CC(C2(O1)CCCC2)C(=O)N1CCCC(C1)c1nc[nH]c(=O)c1
• InChI: InChI=1S/C18H23N3O4/c22-15-9-14(19-11-20-15)12-4-3-7-21(10-12)17(24)13-8-16(23)25-18(13)5-1-2-6-18/h9,11-13H,1-8,10H2,(H,19,20,22)
• InChIKey: FGIUZFRDQQCKHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-{2-oxo-1-oxaspiro[4.4]nonane-4-carbonyl}piperidin-3-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(1-{2-oxo-1-oxaspiro[4.4]nonane-4-carbonyl}piperidin-3-yl)-3H-pyrimidin-4-one
• 别名: 6-{1-[(2-oxo-1-oxaspiro[4.4]non-4-yl)carbonyl]piperidin-3-yl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.42915
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.073263355
• LogD (pH = 7.4): 0.06977965
• Log P: 0.07335961
• 摩尔折射率: 90.4243 cm^3
• 极化性: 34.709602 Å^3
• 极化表面积: 88.07 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: 5
• 质子供体: 1
• Log P: 0.17
• LOG S: -3.17
• 极化表面积: 92.36 Å^2
• 可自由旋转的化学键: 2