2-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl]benzonitrile

• ChemBase编号: 833602
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(C(=O)c2c(C#N)cccc2)CC1
• Canonical SMILES: N#Cc1ccccc1C(=O)N1CCC2(C1)CCCN(C2=O)CC1CCC1
• InChI: InChI=1S/C21H25N3O2/c22-13-17-7-1-2-8-18(17)19(25)24-12-10-21(15-24)9-4-11-23(20(21)26)14-16-5-3-6-16/h1-2,7-8,16H,3-6,9-12,14-15H2
• InChIKey: WKQJSGAUBGFWSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl]benzonitrile
• IUPAC传统名: 2-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl]benzonitrile
• 别名: 2-{[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.304388
• LogD (pH = 7.4): 2.3043895
• Log P: 2.3043895
• 摩尔折射率: 99.8073 cm^3
• 极化性: 37.958904 Å^3
• 极化表面积: 64.41 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: 3
• 质子供体: 0
• Log P: 1.17
• LOG S: -3.03
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 3