5,6-dimethyl-2-[6-oxo-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-2-yl]pyridine-3-carbonitrile

• ChemBase编号: 483644
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: C12(C(=O)N(C(C)C)CCC2)CN(c2nc(c(cc2C#N)C)C)CC1
• Canonical SMILES: N#Cc1cc(C)c(nc1N1CCC2(C1)CCCN(C2=O)C(C)C)C
• InChI: InChI=1S/C19H26N4O/c1-13(2)23-8-5-6-19(18(23)24)7-9-22(12-19)17-16(11-20)10-14(3)15(4)21-17/h10,13H,5-9,12H2,1-4H3
• InChIKey: QRFYVHQNBBNXCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-2-[6-oxo-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-2-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-{7-isopropyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-5,6-dimethylpyridine-3-carbonitrile
• 别名: 2-(7-isopropyl-6-oxo-2,7-diazaspiro[4.5]dec-2-yl)-5,6-dimethylnicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.673385
• LogD (pH = 7.4): 2.684116
• Log P: 2.6842546
• 摩尔折射率: 95.7778 cm^3
• 极化性: 35.939705 Å^3
• 极化表面积: 60.23 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: 3
• 质子供体: 0
• Log P: 2.62
• LOG S: -4.08
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 2