6-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecan-8-yl}pyridine-2-carbonitrile

• ChemBase编号: 709629
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: C1(=O)N(CC2(O1)CCN(c1nc(C#N)ccc1)CCC2)C
• Canonical SMILES: N#Cc1cccc(n1)N1CCCC2(CC1)CN(C(=O)O2)C
• InChI: InChI=1S/C15H18N4O2/c1-18-11-15(21-14(18)20)6-3-8-19(9-7-15)13-5-2-4-12(10-16)17-13/h2,4-5H,3,6-9,11H2,1H3
• InChIKey: ZIUWMRANLDYQAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecan-8-yl}pyridine-2-carbonitrile
• IUPAC传统名: 6-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecan-8-yl}pyridine-2-carbonitrile
• 别名: 6-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undec-8-yl)-2-pyridinecarbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8423114
• LogD (pH = 7.4): 1.8426155
• Log P: 1.8426193
• 摩尔折射率: 77.9039 cm^3
• 极化性: 29.454107 Å^3
• 极化表面积: 69.46 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: 4
• 质子供体: 0
• Log P: 1.03
• LOG S: -2.43
• 极化表面积: 69.46 Å^2
• 可自由旋转的化学键: 1