5-{2-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl}pyridine-2-carbonitrile

• ChemBase编号: 513012
• 分子式: C21H23N5O3
• 平均质量: 393.43902
• 单一同位素质量: 393.18008962
• SMILES: c1(CN2C(=O)CC3(C2)CCN(C(=O)c2cnc(C#N)cc2)CC3)c(onc1C)C
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1CCC2(CC1)CN(C(=O)C2)Cc1c(C)noc1C
• InChI: InChI=1S/C21H23N5O3/c1-14-18(15(2)29-24-14)12-26-13-21(9-19(26)27)5-7-25(8-6-21)20(28)16-3-4-17(10-22)23-11-16/h3-4,11H,5-9,12-13H2,1-2H3
• InChIKey: AGSMRQZCMZAVDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.15539384
• LogD (pH = 7.4): 0.15543647
• Log P: 0.15543702
• 摩尔折射率: 106.4794 cm^3
• 极化性: 39.593506 Å^3
• 极化表面积: 103.33 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: 6
• 质子供体: 0
• Log P: -0.33
• LOG S: -3.36
• 极化表面积: 103.33 Å^2
• 可自由旋转的化学键: 3