4-[7-(2-hydroxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-2-methoxypyridine-3-carbonitrile

• ChemBase编号: 676930
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: C12(C(=O)N(CCC2)CCO)CN(c2c(c(ncc2)OC)C#N)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)c1ccnc(c1C#N)OC
• InChI: InChI=1S/C17H22N4O3/c1-24-15-13(11-18)14(3-6-19-15)21-8-5-17(12-21)4-2-7-20(9-10-22)16(17)23/h3,6,22H,2,4-5,7-10,12H2,1H3
• InChIKey: YMYKZWSFJIZDKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(2-hydroxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-2-methoxypyridine-3-carbonitrile
• IUPAC传统名: 4-[7-(2-hydroxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-2-methoxypyridine-3-carbonitrile
• 别名: 4-[7-(2-hydroxyethyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]-2-methoxynicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4162817
• LogD (pH = 7.4): 0.41828117
• Log P: 0.41830674
• 摩尔折射率: 89.7332 cm^3
• 极化性: 33.75632 Å^3
• 极化表面积: 89.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.74
• 极化表面积: 89.69 Å^2
• 可自由旋转的化学键: 4