4,6-dimethyl-2-{2-oxo-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}pyridine-3-carbonitrile

• ChemBase编号: 412435
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: c1(c(c(cc(n1)C)C)C#N)N1CCC2(NC(=O)C(C2)c2ccccc2)CC1
• Canonical SMILES: N#Cc1c(C)cc(nc1N1CCC2(CC1)CC(C(=O)N2)c1ccccc1)C
• InChI: InChI=1S/C22H24N4O/c1-15-12-16(2)24-20(19(15)14-23)26-10-8-22(9-11-26)13-18(21(27)25-22)17-6-4-3-5-7-17/h3-7,12,18H,8-11,13H2,1-2H3,(H,25,27)
• InChIKey: NPSXPTFYDDXPGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-{2-oxo-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}pyridine-3-carbonitrile
• IUPAC传统名: 4,6-dimethyl-2-{2-oxo-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}pyridine-3-carbonitrile
• 别名: 4,6-dimethyl-2-(2-oxo-3-phenyl-1,8-diazaspiro[4.5]dec-8-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 13.221341
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.770541
• LogD (pH = 7.4): 2.815937
• Log P: 2.8165488
• 摩尔折射率: 106.2775 cm^3
• 极化性: 40.007023 Å^3
• 极化表面积: 69.02 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: 1
• Log P: 2.24
• LOG S: -4.01
• 极化表面积: 69.02 Å^2
• 可自由旋转的化学键: 2