4-{8-cyclopentyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-2-methoxypyridine-3-carbonitrile

• ChemBase编号: 547325
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C(=O)CCC2(C1)CN(c1c(c(ncc1)OC)C#N)CCC2)C1CCCC1
• Canonical SMILES: N#Cc1c(OC)nccc1N1CCCC2(C1)CCC(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C21H28N4O2/c1-27-20-17(13-22)18(8-11-23-20)24-12-4-9-21(14-24)10-7-19(26)25(15-21)16-5-2-3-6-16/h8,11,16H,2-7,9-10,12,14-15H2,1H3
• InChIKey: CFGMWDLPKYUTRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{8-cyclopentyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-2-methoxypyridine-3-carbonitrile
• IUPAC传统名: 4-{8-cyclopentyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-2-methoxypyridine-3-carbonitrile
• 别名: 4-(8-cyclopentyl-9-oxo-2,8-diazaspiro[5.5]undec-2-yl)-2-methoxynicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5496075
• LogD (pH = 7.4): 2.5516267
• Log P: 2.5516524
• 摩尔折射率: 104.2493 cm^3
• 极化性: 39.73458 Å^3
• 极化表面积: 69.46 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: 3.5
• LOG S: -5.14
• 极化表面积: 69.46 Å^2
• 可自由旋转的化学键: 3