6-{9-oxo-8-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-2-yl}pyridine-3-carbonitrile

• ChemBase编号: 318752
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: N1(C(=O)CCC2(C1)CN(c1ncc(C#N)cc1)CCC2)CCc1ncccc1
• Canonical SMILES: N#Cc1ccc(nc1)N1CCCC2(C1)CCC(=O)N(C2)CCc1ccccn1
• InChI: InChI=1S/C22H25N5O/c23-14-18-5-6-20(25-15-18)26-12-3-9-22(16-26)10-7-21(28)27(17-22)13-8-19-4-1-2-11-24-19/h1-2,4-6,11,15H,3,7-10,12-13,16-17H2
• InChIKey: BKYQYAAZJDPDFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{9-oxo-8-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-2-yl}pyridine-3-carbonitrile
• IUPAC传统名: 6-{9-oxo-8-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-2-yl}pyridine-3-carbonitrile
• 别名: 6-{9-oxo-8-[2-(2-pyridinyl)ethyl]-2,8-diazaspiro[5.5]undec-2-yl}nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.135474
• LogD (pH = 7.4): 2.1793168
• Log P: 2.179907
• 摩尔折射率: 108.0058 cm^3
• 极化性: 41.103252 Å^3
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.14
• LOG S: -2.73
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 4