5-[2-oxo-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl]pyridine-2-carbonitrile

• ChemBase编号: 516684
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1cnc(C#N)cc1)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)c1ccc(nc1)C#N)C
• InChI: InChI=1S/C19H24N4O3/c1-3-4-14(2)23-13-19(26-18(23)25)7-9-22(10-8-19)17(24)15-5-6-16(11-20)21-12-15/h5-6,12,14H,3-4,7-10,13H2,1-2H3
• InChIKey: DXDINDSVHHSJLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-oxo-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl]pyridine-2-carbonitrile
• IUPAC传统名: 5-[2-oxo-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl]pyridine-2-carbonitrile
• 别名: 5-{[3-(1-methylbutyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl]carbonyl}pyridine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6612213
• LogD (pH = 7.4): 1.6612217
• Log P: 1.6612217
• 摩尔折射率: 95.6814 cm^3
• 极化性: 36.68567 Å^3
• 极化表面积: 86.53 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: 5
• 质子供体: 0
• Log P: 1.45
• LOG S: -3.3
• 极化表面积: 86.53 Å^2
• 可自由旋转的化学键: 4