4-[2-(3-methylbut-2-en-1-yl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]benzonitrile

• ChemBase编号: 599662
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)c1ccc(C#N)cc1)CC2)CC=C(C)C
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)N1CCC2(CC1)CC(=O)N(C2)CC=C(C)C
• InChI: InChI=1S/C21H25N3O2/c1-16(2)7-10-24-15-21(13-19(24)25)8-11-23(12-9-21)20(26)18-5-3-17(14-22)4-6-18/h3-7H,8-13,15H2,1-2H3
• InChIKey: AVLNJOAIEJHKJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-methylbut-2-en-1-yl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]benzonitrile
• IUPAC传统名: 4-[2-(3-methylbut-2-en-1-yl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]benzonitrile
• 别名: 4-{[2-(3-methyl-2-buten-1-yl)-3-oxo-2,8-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): 1.9285547
• LogD (pH = 7.4): 1.9285553
• Log P: 1.9285553
• 摩尔折射率: 102.3307 cm^3
• 极化性: 38.439583 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: 1.97
• LOG S: -3.71
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 3