1-(2-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-2-oxoethyl)-1,2-dihydropyrimidin-2-one

• ChemBase编号: 647835
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(=O)n(CC(=O)N2CCC3(CC(CN(C3)C)c3ccccc3)CC2)cccn1
• Canonical SMILES: CN1CC(CC2(C1)CCN(CC2)C(=O)Cn1cccnc1=O)c1ccccc1
• InChI: InChI=1S/C22H28N4O2/c1-24-15-19(18-6-3-2-4-7-18)14-22(17-24)8-12-25(13-9-22)20(27)16-26-11-5-10-23-21(26)28/h2-7,10-11,19H,8-9,12-17H2,1H3
• InChIKey: MQGRGOABKHZQQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-2-oxoethyl)-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-(2-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-2-oxoethyl)pyrimidin-2-one
• 别名: 1-[2-(2-methyl-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)-2-oxoethyl]-2(1H)-pyrimidinone

理论计算性质

JChem

• 摩尔折射率: 109.7789 cm^3
• 极化性: 41.958397 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 16.237326
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3173263
• LogD (pH = 7.4): -0.9358878
• Log P: 1.0308827

Provided by Chembridge

• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.48