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

• ChemBase编号: 722906
• 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)CCc1cnccc1
• Canonical SMILES: N#Cc1ccc(nc1)N1CCC2(CC1)CCC(=O)N(C2)CCc1cccnc1
• InChI: InChI=1S/C22H25N5O/c23-14-19-3-4-20(25-16-19)26-12-8-22(9-13-26)7-5-21(28)27(17-22)11-6-18-2-1-10-24-15-18/h1-4,10,15-16H,5-9,11-13,17H2
• InChIKey: QYDXXKPPZRSQAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-oxo-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-9-yl}pyridine-3-carbonitrile
• IUPAC传统名: 6-{3-oxo-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-9-yl}pyridine-3-carbonitrile
• 别名: 6-[3-oxo-2-(2-pyridin-3-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): 1.9028295
• LogD (pH = 7.4): 1.992865
• Log P: 1.9941761
• 摩尔折射率: 108.7376 cm^3
• 极化性: 41.10277 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