2-{3-hexyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl}benzonitrile

• ChemBase编号: 453462
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1c(C#N)cccc1)CC2)CCCCCC
• Canonical SMILES: CCCCCCN1CC2(OC1=O)CCN(CC2)C(=O)c1ccccc1C#N
• InChI: InChI=1S/C21H27N3O3/c1-2-3-4-7-12-24-16-21(27-20(24)26)10-13-23(14-11-21)19(25)18-9-6-5-8-17(18)15-22/h5-6,8-9H,2-4,7,10-14,16H2,1H3
• InChIKey: ZRELYFGDHSKUBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-hexyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl}benzonitrile
• IUPAC传统名: 2-{3-hexyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl}benzonitrile
• 别名: 2-[(3-hexyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl)carbonyl]benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.965606
• LogD (pH = 7.4): 2.9656062
• Log P: 2.9656062
• 摩尔折射率: 102.9935 cm^3
• 极化性: 39.389362 Å^3
• 极化表面积: 73.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.54
• LOG S: -4.33
• 极化表面积: 73.64 Å^2
• 可自由旋转的化学键: 6