2-[1-methyl-10-oxo-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-4-yl]pyridine-3-carbonitrile

• ChemBase编号: 613279
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: N1(c2c(C#N)cccn2)CC2(N(CC1)C)CCN(C(=O)CC2)CC=C
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)c1ncccc1C#N
• InChI: InChI=1S/C19H25N5O/c1-3-10-23-11-8-19(7-6-17(23)25)15-24(13-12-22(19)2)18-16(14-20)5-4-9-21-18/h3-5,9H,1,6-8,10-13,15H2,2H3
• InChIKey: DTXFPNBJVVMCRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-methyl-10-oxo-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-4-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-[1-methyl-10-oxo-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-4-yl]pyridine-3-carbonitrile
• 别名: 2-(9-allyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-4-yl)nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0095768
• LogD (pH = 7.4): 0.7482223
• Log P: 1.4085777
• 摩尔折射率: 99.1884 cm^3
• 极化性: 37.37883 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: 1.92
• LOG S: -3.58
• 极化表面积: 63.47 Å^2
• 可自由旋转的化学键: 3