2-{2-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}pyridine-4-carbonitrile

• ChemBase编号: 861456
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(CN2C(=O)CC3(C2)CCN(c2nccc(C#N)c2)CC3)c(onc1C)C
• Canonical SMILES: N#Cc1ccnc(c1)N1CCC2(CC1)CN(C(=O)C2)Cc1c(C)noc1C
• InChI: InChI=1S/C20H23N5O2/c1-14-17(15(2)27-23-14)12-25-13-20(10-19(25)26)4-7-24(8-5-20)18-9-16(11-21)3-6-22-18/h3,6,9H,4-5,7-8,10,12-13H2,1-2H3
• InChIKey: REMHALBEZFHYCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}pyridine-4-carbonitrile
• IUPAC传统名: 2-{2-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}pyridine-4-carbonitrile
• 别名: 2-{2-[(3,5-dimethylisoxazol-4-yl)methyl]-3-oxo-2,8-diazaspiro[4.5]dec-8-yl}isonicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1738596
• LogD (pH = 7.4): 1.1740927
• Log P: 1.1740956
• 摩尔折射率: 102.7217 cm^3
• 极化性: 37.855606 Å^3
• 极化表面积: 86.26 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: 5
• 质子供体: 0
• Log P: 0.92
• LOG S: -2.92
• 极化表面积: 86.26 Å^2
• 可自由旋转的化学键: 3