6-methyl-2-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}pyridine-3-carbonitrile

• ChemBase编号: 754440
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: C12(C(=O)N(CCC2)C)CN(c2c(C#N)ccc(n2)C)CC1
• Canonical SMILES: N#Cc1ccc(nc1N1CCC2(C1)CCCN(C2=O)C)C
• InChI: InChI=1S/C16H20N4O/c1-12-4-5-13(10-17)14(18-12)20-9-7-16(11-20)6-3-8-19(2)15(16)21/h4-5H,3,6-9,11H2,1-2H3
• InChIKey: XAOOAXCFNIHPLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}pyridine-3-carbonitrile
• IUPAC传统名: 6-methyl-2-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}pyridine-3-carbonitrile
• 别名: 6-methyl-2-(7-methyl-6-oxo-2,7-diazaspiro[4.5]dec-2-yl)nicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3926859
• LogD (pH = 7.4): 1.3973899
• Log P: 1.3974502
• 摩尔折射率: 81.5692 cm^3
• 极化性: 30.497671 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: 1.28
• LOG S: -2.63
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 1