8-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 506474
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: n1c(N2CCC3(NC(=O)C(C3)c3ccccc3)CC2)ncc(c1N(C)C)C
• Canonical SMILES: O=C1NC2(CC1c1ccccc1)CCN(CC2)c1ncc(c(n1)N(C)C)C
• InChI: InChI=1S/C21H27N5O/c1-15-14-22-20(23-18(15)25(2)3)26-11-9-21(10-12-26)13-17(19(27)24-21)16-7-5-4-6-8-16/h4-8,14,17H,9-13H2,1-3H3,(H,24,27)
• InChIKey: VQONVMURKWQOJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[4-(dimethylamino)-5-methyl-2-pyrimidinyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 14.049173
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.833127
• LogD (pH = 7.4): 2.8234813
• Log P: 2.9100745
• 摩尔折射率: 109.1602 cm^3
• 极化性: 40.33601 Å^3
• 极化表面积: 61.36 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: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.38
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3