4,6-dimethyl-2-{3-oxa-9-azaspiro[5.5]undecan-9-yl}pyridine-3-carbonitrile

• ChemBase编号: 777163
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: c1(c(c(cc(n1)C)C)C#N)N1CCC2(CC1)CCOCC2
• Canonical SMILES: N#Cc1c(C)cc(nc1N1CCC2(CC1)CCOCC2)C
• InChI: InChI=1S/C17H23N3O/c1-13-11-14(2)19-16(15(13)12-18)20-7-3-17(4-8-20)5-9-21-10-6-17/h11H,3-10H2,1-2H3
• InChIKey: RXRYIVONOIBEKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-{3-oxa-9-azaspiro[5.5]undecan-9-yl}pyridine-3-carbonitrile
• IUPAC传统名: 4,6-dimethyl-2-{3-oxa-9-azaspiro[5.5]undecan-9-yl}pyridine-3-carbonitrile
• 别名: 4,6-dimethyl-2-(3-oxa-9-azaspiro[5.5]undec-9-yl)nicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5277767
• LogD (pH = 7.4): 2.5732658
• Log P: 2.5738785
• 摩尔折射率: 84.7125 cm^3
• 极化性: 31.738478 Å^3
• 极化表面积: 49.15 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: 3
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.72
• 极化表面积: 49.15 Å^2
• 可自由旋转的化学键: 1