3-ethyl-8-(4-methyl-2-phenylpyrimidine-5-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 401183
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)CC)CC2)c(nc(nc1)c1ccccc1)C
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)C(=O)c1cnc(nc1C)c1ccccc1
• InChI: InChI=1S/C21H24N4O3/c1-3-24-14-21(28-20(24)27)9-11-25(12-10-21)19(26)17-13-22-18(23-15(17)2)16-7-5-4-6-8-16/h4-8,13H,3,9-12,14H2,1-2H3
• InChIKey: FEDSXFOZIDJYER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-(4-methyl-2-phenylpyrimidine-5-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-ethyl-8-(4-methyl-2-phenylpyrimidine-5-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-ethyl-8-[(4-methyl-2-phenylpyrimidin-5-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.783557
• LogD (pH = 7.4): 1.7835959
• Log P: 1.7835964
• 摩尔折射率: 115.6118 cm^3
• 极化性: 40.44128 Å^3
• 极化表面积: 75.63 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: 0
• Log P: 1.77
• LOG S: -3.48
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 3