2-[2-methyl-6-(piperidin-3-yl)pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecane

• ChemBase编号: 480425
• 分子式: C19H31N5
• 平均质量: 329.48294
• 单一同位素质量: 329.25794602
• SMILES: c1(nc(nc(c1)C1CNCCC1)C)N1CC2(CCC1)CCNCC2
• Canonical SMILES: Cc1nc(cc(n1)C1CCCNC1)N1CCCC2(C1)CCNCC2
• InChI: InChI=1S/C19H31N5/c1-15-22-17(16-4-2-8-21-13-16)12-18(23-15)24-11-3-5-19(14-24)6-9-20-10-7-19/h12,16,20-21H,2-11,13-14H2,1H3
• InChIKey: IQJAEAWWXJEFFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-methyl-6-(piperidin-3-yl)pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecane
• IUPAC传统名: 2-[2-methyl-6-(piperidin-3-yl)pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecane
• 别名: 2-(2-methyl-6-piperidin-3-ylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.5955777
• LogD (pH = 7.4): -2.8725924
• Log P: 2.1873639
• 摩尔折射率: 99.1998 cm^3
• 极化性: 38.0117 Å^3
• 极化表面积: 53.08 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: 2
• Log P: 1.69
• LOG S: -2.04
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 2