4-{[7-(2-hydroxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]methyl}-1-methyl-1H-pyrrole-2-carbonitrile

• ChemBase编号: 722937
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: C12(C(=O)N(CCC2)CCO)CN(Cc2cn(c(c2)C#N)C)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)Cc1cn(c(c1)C#N)C
• InChI: InChI=1S/C17H24N4O2/c1-19-11-14(9-15(19)10-18)12-20-6-4-17(13-20)3-2-5-21(7-8-22)16(17)23/h9,11,22H,2-8,12-13H2,1H3
• InChIKey: RIYVSXZCSZBQDG-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]methyl}-1-methyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-{[7-(2-hydroxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]methyl}-1-methylpyrrole-2-carbonitrile
• 别名: 4-{[7-(2-hydroxyethyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]methyl}-1-methyl-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9931717
• LogD (pH = 7.4): -1.4506793
• Log P: 0.2561071
• 摩尔折射率: 88.7605 cm^3
• 极化性: 33.793606 Å^3
• 极化表面积: 72.5 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: 4
• 质子供体: 1
• Log P: -0.2
• LOG S: -2.91
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 4