2-{9-ethyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}-6-(propan-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 592737
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c1(N2CC3(N(CC2)C)CCN(C(=O)CC3)CC)nc(ccc1C#N)C(C)C
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)c1nc(ccc1C#N)C(C)C
• InChI: InChI=1S/C21H31N5O/c1-5-25-11-10-21(9-8-19(25)27)15-26(13-12-24(21)4)20-17(14-22)6-7-18(23-20)16(2)3/h6-7,16H,5,8-13,15H2,1-4H3
• InChIKey: GVNSTPPAAHDSIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{9-ethyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}-6-(propan-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-{9-ethyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}-6-isopropylpyridine-3-carbonitrile
• 别名: 2-(9-ethyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-4-yl)-6-isopropylnicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.0014771209
• LogD (pH = 7.4): 1.7577568
• Log P: 2.409028
• 摩尔折射率: 108.5672 cm^3
• 极化性: 41.22517 Å^3
• 极化表面积: 63.47 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: 2.97
• LOG S: -4.69
• 极化表面积: 63.47 Å^2
• 可自由旋转的化学键: 3