4,6-dimethyl-2-{9-methyl-10-oxo-3,9-diazaspiro[5.6]dodecan-3-yl}pyridine-3-carbonitrile

• ChemBase编号: 529249
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(c(c(cc(n1)C)C)C#N)N1CCC2(CC1)CCN(C(=O)CC2)C
• Canonical SMILES: N#Cc1c(C)cc(nc1N1CCC2(CC1)CCC(=O)N(CC2)C)C
• InChI: InChI=1S/C19H26N4O/c1-14-12-15(2)21-18(16(14)13-20)23-10-7-19(8-11-23)5-4-17(24)22(3)9-6-19/h12H,4-11H2,1-3H3
• InChIKey: UWLSUIAMIBUGIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-{9-methyl-10-oxo-3,9-diazaspiro[5.6]dodecan-3-yl}pyridine-3-carbonitrile
• IUPAC传统名: 4,6-dimethyl-2-{9-methyl-10-oxo-3,9-diazaspiro[5.6]dodecan-3-yl}pyridine-3-carbonitrile
• 别名: 4,6-dimethyl-2-(9-methyl-10-oxo-3,9-diazaspiro[5.6]dodec-3-yl)nicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0860648
• LogD (pH = 7.4): 2.1315544
• Log P: 2.132167
• 摩尔折射率: 95.9146 cm^3
• 极化性: 35.93967 Å^3
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.88
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 1