5-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecane-8-carbonyl}pyridine-2-carbonitrile

• ChemBase编号: 402846
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1cnc(C#N)cc1)CCC2)C
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1CCCC2(CC1)CN(C(=O)O2)C
• InChI: InChI=1S/C16H18N4O3/c1-19-11-16(23-15(19)22)5-2-7-20(8-6-16)14(21)12-3-4-13(9-17)18-10-12/h3-4,10H,2,5-8,11H2,1H3
• InChIKey: XEKBCACLNXDTEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecane-8-carbonyl}pyridine-2-carbonitrile
• IUPAC传统名: 5-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecane-8-carbonyl}pyridine-2-carbonitrile
• 别名: 5-[(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undec-8-yl)carbonyl]-2-pyridinecarbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.43810987
• LogD (pH = 7.4): 0.43811035
• Log P: 0.43811038
• 摩尔折射率: 82.0336 cm^3
• 极化性: 31.190922 Å^3
• 极化表面积: 86.53 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.39
• LOG S: -2.73
• 极化表面积: 86.53 Å^2
• 可自由旋转的化学键: 1