2-{7-cyclohexyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}pyridine-4-carbonitrile

• ChemBase编号: 358907
• 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(c2nccc(C#N)c2)CC1
• Canonical SMILES: N#Cc1ccnc(c1)N1CCC2(C1)CCCN(C2=O)C1CCCCC1
• InChI: InChI=1S/C20H26N4O/c21-14-16-7-10-22-18(13-16)23-12-9-20(15-23)8-4-11-24(19(20)25)17-5-2-1-3-6-17/h7,10,13,17H,1-6,8-9,11-12,15H2
• InChIKey: HOSCKFRFNRLYKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{7-cyclohexyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}pyridine-4-carbonitrile
• IUPAC传统名: 2-{7-cyclohexyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}pyridine-4-carbonitrile
• 别名: 2-(7-cyclohexyl-6-oxo-2,7-diazaspiro[4.5]dec-2-yl)isonicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0651598
• LogD (pH = 7.4): 3.0653481
• Log P: 3.0653505
• 摩尔折射率: 97.9919 cm^3
• 极化性: 37.204884 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: 2.61
• LOG S: -4.16
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 2