6-{7-cyclohexyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}pyridine-2-carbonitrile

• ChemBase编号: 839701
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: C12(C(=O)N(C3CCCCC3)CCC2)CN(c2nc(C#N)ccc2)CC1
• Canonical SMILES: N#Cc1cccc(n1)N1CCC2(C1)CCCN(C2=O)C1CCCCC1
• InChI: InChI=1S/C20H26N4O/c21-14-16-6-4-9-18(22-16)23-13-11-20(15-23)10-5-12-24(19(20)25)17-7-2-1-3-8-17/h4,6,9,17H,1-3,5,7-8,10-13,15H2
• InChIKey: BHQHCCJAZWURCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.450898
• LogD (pH = 7.4): 3.4511971
• Log P: 3.451201
• 摩尔折射率: 97.6199 cm^3
• 极化性: 37.210934 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: 2.71
• LOG S: -4.25
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 2