8-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 344404
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(nc(c2c(nc(cc2)C)C)ccn1)N1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)c1nccc(n1)c1ccc(nc1C)C
• InChI: InChI=1S/C19H23N5O/c1-13-3-4-15(14(2)22-13)16-5-8-20-18(23-16)24-9-6-19(7-10-24)11-17(25)21-12-19/h3-5,8H,6-7,9-12H2,1-2H3,(H,21,25)
• InChIKey: ZMPAPRRUTVNHIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.108479
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6426228
• LogD (pH = 7.4): 1.1196135
• Log P: 1.1310076
• 摩尔折射率: 96.5516 cm^3
• 极化性: 37.743103 Å^3
• 极化表面积: 71.01 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: 4
• 质子供体: 1
• Log P: 1.52
• LOG S: -2.96
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 2