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

• ChemBase编号: 526589
• 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(c1nc(C#N)ccc1)CCC2)CCc1ncccc1
• Canonical SMILES: N#Cc1cccc(n1)N1CCCC2(C1)CCC(=O)N(C2)CCc1ccccn1
• InChI: InChI=1S/C22H25N5O/c23-15-19-6-3-7-20(25-19)26-13-4-10-22(16-26)11-8-21(28)27(17-22)14-9-18-5-1-2-12-24-18/h1-3,5-7,12H,4,8-11,13-14,16-17H2
• InChIKey: PYJUDNXNEHZPQL-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-2-carbonitrile
• IUPAC传统名: 6-{9-oxo-8-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-2-yl}pyridine-2-carbonitrile
• 别名: 6-{9-oxo-8-[2-(2-pyridinyl)ethyl]-2,8-diazaspiro[5.5]undec-2-yl}-2-pyridinecarbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.52148
• LogD (pH = 7.4): 2.565169
• Log P: 2.5657575
• 摩尔折射率: 107.6338 cm^3
• 极化性: 41.10927 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: 1.72
• LOG S: -2.37
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 4