1-(2-methyl-5-propylpyrimidin-4-yl)-N-{1-oxaspiro[4.5]decan-3-yl}piperidin-4-amine

• ChemBase编号: 706133
• 分子式: C22H36N4O
• 平均质量: 372.54744
• 单一同位素质量: 372.28891179
• SMILES: c1(nc(ncc1CCC)C)N1CCC(NC2CC3(OC2)CCCCC3)CC1
• Canonical SMILES: CCCc1cnc(nc1N1CCC(CC1)NC1COC2(C1)CCCCC2)C
• InChI: InChI=1S/C22H36N4O/c1-3-7-18-15-23-17(2)24-21(18)26-12-8-19(9-13-26)25-20-14-22(27-16-20)10-5-4-6-11-22/h15,19-20,25H,3-14,16H2,1-2H3
• InChIKey: RAMWKCQBVTXHLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-5-propylpyrimidin-4-yl)-N-{1-oxaspiro[4.5]decan-3-yl}piperidin-4-amine
• IUPAC传统名: 1-(2-methyl-5-propylpyrimidin-4-yl)-N-{1-oxaspiro[4.5]decan-3-yl}piperidin-4-amine
• 别名: 1-(2-methyl-5-propylpyrimidin-4-yl)-N-1-oxaspiro[4.5]dec-3-ylpiperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.25443074
• LogD (pH = 7.4): 1.3158178
• Log P: 3.6928272
• 摩尔折射率: 111.0023 cm^3
• 极化性: 42.701843 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.51
• LOG S: -3.91
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 5