2-{7-cyclopentyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-6-methylpyridine-3-carbonitrile

• ChemBase编号: 632032
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: C12(C(=O)N(C3CCCC3)CCC2)CN(c2c(C#N)ccc(n2)C)CC1
• Canonical SMILES: N#Cc1ccc(nc1N1CCC2(C1)CCCN(C2=O)C1CCCC1)C
• InChI: InChI=1S/C20H26N4O/c1-15-7-8-16(13-21)18(22-15)23-12-10-20(14-23)9-4-11-24(19(20)25)17-5-2-3-6-17/h7-8,17H,2-6,9-12,14H2,1H3
• InChIKey: WYXGBDOLDQNFCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{7-cyclopentyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-6-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-{7-cyclopentyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-6-methylpyridine-3-carbonitrile
• 别名: 2-(7-cyclopentyl-6-oxo-2,7-diazaspiro[4.5]dec-2-yl)-6-methylnicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.747386
• LogD (pH = 7.4): 2.7520916
• Log P: 2.752152
• 摩尔折射率: 97.9824 cm^3
• 极化性: 37.130535 Å^3
• 极化表面积: 60.23 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: 3
• 质子供体: 0
• Log P: 2.78
• LOG S: -4.31
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 2