2-(3-{2-azaspiro[4.4]nonan-2-ylmethyl}phenyl)-5,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 502541
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: [nH]1c(nc(c(c1=O)C)C)c1cc(CN2CC3(CC2)CCCC3)ccc1
• Canonical SMILES: Cc1nc([nH]c(=O)c1C)c1cccc(c1)CN1CCC2(C1)CCCC2
• InChI: InChI=1S/C21H27N3O/c1-15-16(2)22-19(23-20(15)25)18-7-5-6-17(12-18)13-24-11-10-21(14-24)8-3-4-9-21/h5-7,12H,3-4,8-11,13-14H2,1-2H3,(H,22,23,25)
• InChIKey: AISOIEZVDNIKCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{2-azaspiro[4.4]nonan-2-ylmethyl}phenyl)-5,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(3-{2-azaspiro[4.4]nonan-2-ylmethyl}phenyl)-5,6-dimethyl-3H-pyrimidin-4-one
• 别名: 2-[3-(2-azaspiro[4.4]non-2-ylmethyl)phenyl]-5,6-dimethylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.861554
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.12563159
• LogD (pH = 7.4): 1.5315508
• Log P: 2.7304966
• 摩尔折射率: 102.5496 cm^3
• 极化性: 38.978878 Å^3
• 极化表面积: 44.7 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: 3.66
• LOG S: -4.78
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3