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

• ChemBase编号: 500134
• 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)CCN(c1ncc(C#N)cc1)CC2)CCc1ncccc1
• Canonical SMILES: N#Cc1ccc(nc1)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccccn1
• InChI: InChI=1S/C22H25N5O/c23-15-18-4-5-20(25-16-18)26-13-9-22(10-14-26)8-6-21(28)27(17-22)12-7-19-3-1-2-11-24-19/h1-5,11,16H,6-10,12-14,17H2
• InChIKey: GLEKFEFGVMGPJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9795606
• LogD (pH = 7.4): 2.0234094
• Log P: 2.0239997
• 摩尔折射率: 108.1598 cm^3
• 极化性: 41.10327 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: 2.05
• LOG S: -2.65
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 4