5-{2-cyclopentyl-3-oxo-2,9-diazaspiro[5.5]undecane-9-carbonyl}-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 846909
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: c1(cc(c(=O)[nH]c1C)C#N)C(=O)N1CCC2(CN(C(=O)CC2)C2CCCC2)CC1
• Canonical SMILES: N#Cc1cc(c([nH]c1=O)C)C(=O)N1CCC2(CC1)CCC(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C22H28N4O3/c1-15-18(12-16(13-23)20(28)24-15)21(29)25-10-8-22(9-11-25)7-6-19(27)26(14-22)17-4-2-3-5-17/h12,17H,2-11,14H2,1H3,(H,24,28)
• InChIKey: VLQXHAAIMNQQOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-cyclopentyl-3-oxo-2,9-diazaspiro[5.5]undecane-9-carbonyl}-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 5-{2-cyclopentyl-3-oxo-2,9-diazaspiro[5.5]undecane-9-carbonyl}-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
• 别名: 5-[(2-cyclopentyl-3-oxo-2,9-diazaspiro[5.5]undec-9-yl)carbonyl]-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 6.875221
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.32964975
• LogD (pH = 7.4): -0.15234026
• Log P: 0.34550184
• 摩尔折射率: 110.1081 cm^3
• 极化性: 41.353546 Å^3
• 极化表面积: 93.51 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: 4
• 质子供体: 1
• Log P: 0.5
• LOG S: -2.78
• 极化表面积: 97.27 Å^2
• 可自由旋转的化学键: 2