9-[(5-ethylpyridin-2-yl)methyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 550216
• 分子式: C18H30N4
• 平均质量: 302.4576
• 单一同位素质量: 302.24704698
• SMILES: C12(N(CCN(C1)C)C)CCN(CC2)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1CCC2(CC1)CN(C)CCN2C
• InChI: InChI=1S/C18H30N4/c1-4-16-5-6-17(19-13-16)14-22-9-7-18(8-10-22)15-20(2)11-12-21(18)3/h5-6,13H,4,7-12,14-15H2,1-3H3
• InChIKey: BDTDYCIHNMGBHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(5-ethylpyridin-2-yl)methyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 9-[(5-ethylpyridin-2-yl)methyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• 别名: 9-[(5-ethylpyridin-2-yl)methyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.1738048
• LogD (pH = 7.4): -1.0090718
• Log P: 1.5341265
• 摩尔折射率: 92.9546 cm^3
• 极化性: 36.443096 Å^3
• 极化表面积: 22.61 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: 4
• 质子供体: 0
• Log P: 1.27
• LOG S: -0.18
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 3