8-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]-2-ethyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 634883
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N1CCC2(CN(C(=O)C2)CC)CC1
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)Cn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C18H26N4O3/c1-4-20-12-18(10-15(20)23)5-7-21(8-6-18)16(24)11-22-14(3)9-13(2)19-17(22)25/h9H,4-8,10-12H2,1-3H3
• InChIKey: WWHVQFKCGVEDQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]-2-ethyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-2-ethyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)acetyl]-2-ethyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 16.227665
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0494075
• LogD (pH = 7.4): -1.0494071
• Log P: -1.0494071
• 摩尔折射率: 95.281 cm^3
• 极化性: 35.851376 Å^3
• 极化表面积: 73.29 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: 0
• Log P: -0.09
• LOG S: -2.96
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 3