5-{7-cyclohexyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}-1-methyl-1H-pyrrole-3-carbonitrile

• ChemBase编号: 520277
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(C(=O)N2CC3(C(=O)N(C4CCCCC4)CCC3)CC2)n(cc(c1)C#N)C
• Canonical SMILES: N#Cc1cn(c(c1)C(=O)N1CCC2(C1)CCCN(C2=O)C1CCCCC1)C
• InChI: InChI=1S/C21H28N4O2/c1-23-14-16(13-22)12-18(23)19(26)24-11-9-21(15-24)8-5-10-25(20(21)27)17-6-3-2-4-7-17/h12,14,17H,2-11,15H2,1H3
• InChIKey: MZHQDGIABGJKCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{7-cyclohexyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}-1-methyl-1H-pyrrole-3-carbonitrile
• IUPAC传统名: 5-{7-cyclohexyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}-1-methylpyrrole-3-carbonitrile
• 别名: 5-[(7-cyclohexyl-6-oxo-2,7-diazaspiro[4.5]dec-2-yl)carbonyl]-1-methyl-1H-pyrrole-3-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1020732
• LogD (pH = 7.4): 2.1020753
• Log P: 2.1020753
• 摩尔折射率: 103.8115 cm^3
• 极化性: 39.28665 Å^3
• 极化表面积: 69.34 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: 0.81
• LOG S: -2.84
• 极化表面积: 69.34 Å^2
• 可自由旋转的化学键: 2