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

• ChemBase编号: 391697
• 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(c1nc(C#N)ccc1)CC2)CCc1ncccc1
• Canonical SMILES: N#Cc1cccc(n1)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccccn1
• InChI: InChI=1S/C22H25N5O/c23-16-19-5-3-6-20(25-19)26-14-10-22(11-15-26)9-7-21(28)27(17-22)13-8-18-4-1-2-12-24-18/h1-6,12H,7-11,13-15,17H2
• InChIKey: FGNUOXOYYXZIEZ-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-2-carbonitrile
• IUPAC传统名: 6-{3-oxo-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-9-yl}pyridine-2-carbonitrile
• 别名: 6-[3-oxo-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undec-9-yl]pyridine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3655686
• LogD (pH = 7.4): 2.4092617
• Log P: 2.40985
• 摩尔折射率: 107.7878 cm^3
• 极化性: 41.109287 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: 1.64
• LOG S: -2.3
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 4