1-methyl-4-({8-[(5-methylpyrazin-2-yl)methyl]-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}methyl)-1H-pyrrole-2-carbonitrile

• ChemBase编号: 341996
• 分子式: C22H28N6O
• 平均质量: 392.49732
• 单一同位素质量: 392.23245955
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1cn(c(c1)C#N)C)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: N#Cc1cc(cn1C)CN1CCCC2(C1)CCC(=O)N(C2)Cc1ncc(nc1)C
• InChI: InChI=1S/C22H28N6O/c1-17-10-25-19(11-24-17)14-28-16-22(6-4-21(28)29)5-3-7-27(15-22)13-18-8-20(9-23)26(2)12-18/h8,10-12H,3-7,13-16H2,1-2H3
• InChIKey: CLDYVFKIBGJADB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-({8-[(5-methylpyrazin-2-yl)methyl]-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}methyl)-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1-methyl-4-({8-[(5-methylpyrazin-2-yl)methyl]-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}methyl)pyrrole-2-carbonitrile
• 别名: 1-methyl-4-({8-[(5-methylpyrazin-2-yl)methyl]-9-oxo-2,8-diazaspiro[5.5]undec-2-yl}methyl)-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1822886
• LogD (pH = 7.4): -0.41059396
• Log P: 0.53672117
• 摩尔折射率: 111.2315 cm^3
• 极化性: 42.72858 Å^3
• 极化表面积: 78.05 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: 0
• Log P: 0.24
• LOG S: -3.84
• 极化表面积: 78.05 Å^2
• 可自由旋转的化学键: 4