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

• ChemBase编号: 846658
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(c(c(cc(n1)C)C)C#N)N1CC2(N(CC1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)c1nc(C)cc(c1C#N)C
• InChI: InChI=1S/C20H29N5O/c1-5-24-9-8-20(7-6-18(24)26)14-25(11-10-23(20)4)19-17(13-21)15(2)12-16(3)22-19/h12H,5-11,14H2,1-4H3
• InChIKey: HIVKRZMNHDLLMA-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}-4,6-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 2-{9-ethyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}-4,6-dimethylpyridine-3-carbonitrile
• 别名: 2-(9-ethyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-4-yl)-4,6-dimethylnicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.75210863
• LogD (pH = 7.4): 1.0099611
• Log P: 1.6789274
• 摩尔折射率: 104.407 cm^3
• 极化性: 39.30792 Å^3
• 极化表面积: 63.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.55
• LOG S: -4.24
• 极化表面积: 63.47 Å^2
• 可自由旋转的化学键: 2