6-{2-methyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}pyridine-3-carbonitrile

• ChemBase编号: 599860
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(c1ncc(C#N)cc1)CC2)C
• Canonical SMILES: N#Cc1ccc(nc1)N1CCC2(CC1)CN(C)C(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C22H24N4O/c1-25-16-22(13-19(21(25)27)18-5-3-2-4-6-18)9-11-26(12-10-22)20-8-7-17(14-23)15-24-20/h2-8,15,19H,9-13,16H2,1H3
• InChIKey: PTGDRTGFZWLOEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-methyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}pyridine-3-carbonitrile
• IUPAC传统名: 6-{2-methyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}pyridine-3-carbonitrile
• 别名: 6-(2-methyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)nicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8750386
• LogD (pH = 7.4): 2.8754988
• Log P: 2.8755045
• 摩尔折射率: 106.1964 cm^3
• 极化性: 40.16025 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: 2.97
• LOG S: -4.63
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 2