6-methyl-2-{1-methyl-2-oxo-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}pyridine-3-carbonitrile

• ChemBase编号: 326044
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: C1(=O)N(C2(CC1c1ccccc1)CCN(c1c(C#N)ccc(n1)C)CC2)C
• Canonical SMILES: N#Cc1ccc(nc1N1CCC2(CC1)CC(C(=O)N2C)c1ccccc1)C
• InChI: InChI=1S/C22H24N4O/c1-16-8-9-18(15-23)20(24-16)26-12-10-22(11-13-26)14-19(21(27)25(22)2)17-6-4-3-5-7-17/h3-9,19H,10-14H2,1-2H3
• InChIKey: KMJMWPVKDOYXAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{1-methyl-2-oxo-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}pyridine-3-carbonitrile
• IUPAC传统名: 6-methyl-2-{1-methyl-2-oxo-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}pyridine-3-carbonitrile
• 别名: 6-methyl-2-(1-methyl-2-oxo-3-phenyl-1,8-diazaspiro[4.5]dec-8-yl)nicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5219357
• LogD (pH = 7.4): 2.526742
• Log P: 2.5268035
• 摩尔折射率: 106.133 cm^3
• 极化性: 40.084976 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: 2.84
• LOG S: -4.52
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 2