4-[9-oxo-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecane-2-carbonyl]benzonitrile

• ChemBase编号: 520926
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)c1ccc(C#N)cc1)CCC2)Cc1ncccc1
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1ccccn1
• InChI: InChI=1S/C23H24N4O2/c24-14-18-5-7-19(8-6-18)22(29)26-13-3-10-23(16-26)11-9-21(28)27(17-23)15-20-4-1-2-12-25-20/h1-2,4-8,12H,3,9-11,13,15-17H2
• InChIKey: XWBDRHHBKXQAMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[9-oxo-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecane-2-carbonyl]benzonitrile
• IUPAC传统名: 4-[9-oxo-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecane-2-carbonyl]benzonitrile
• 别名: 4-{[9-oxo-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undec-2-yl]carbonyl}benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7383713
• LogD (pH = 7.4): 1.7558303
• Log P: 1.7560579
• 摩尔折射率: 109.593 cm^3
• 极化性: 41.85173 Å^3
• 极化表面积: 77.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.57
• LOG S: -1.48
• 极化表面积: 77.3 Å^2
• 可自由旋转的化学键: 3