5-{7-cyclohexyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}pyridine-2-carbonitrile

• ChemBase编号: 743123
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C12(C(=O)N(C3CCCCC3)CCC2)CN(C(=O)c2cnc(C#N)cc2)CC1
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1CCC2(C1)CCCN(C2=O)C1CCCCC1
• InChI: InChI=1S/C21H26N4O2/c22-13-17-8-7-16(14-23-17)19(26)24-12-10-21(15-24)9-4-11-25(20(21)27)18-5-2-1-3-6-18/h7-8,14,18H,1-6,9-12,15H2
• InChIKey: JYVLWCVWMPBCTD-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}pyridine-2-carbonitrile
• IUPAC传统名: 5-{7-cyclohexyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}pyridine-2-carbonitrile
• 别名: 5-[(7-cyclohexyl-6-oxo-2,7-diazaspiro[4.5]dec-2-yl)carbonyl]pyridine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0466895
• LogD (pH = 7.4): 2.046692
• Log P: 2.046692
• 摩尔折射率: 101.7496 cm^3
• 极化性: 38.919933 Å^3
• 极化表面积: 77.3 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: 4
• 质子供体: 0
• Log P: 1.4
• LOG S: -3.33
• 极化表面积: 77.3 Å^2
• 可自由旋转的化学键: 2