6-methyl-5-[2-(2-methylpropyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 631283
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(cc(c(=O)[nH]c1C)C#N)C(=O)N1CCC2(CN(C(=O)C2)CC(C)C)CC1
• Canonical SMILES: N#Cc1cc(c([nH]c1=O)C)C(=O)N1CCC2(CC1)CC(=O)N(C2)CC(C)C
• InChI: InChI=1S/C20H26N4O3/c1-13(2)11-24-12-20(9-17(24)25)4-6-23(7-5-20)19(27)16-8-15(10-21)18(26)22-14(16)3/h8,13H,4-7,9,11-12H2,1-3H3,(H,22,26)
• InChIKey: PEAHKIKKZUUHPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-[2-(2-methylpropyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 6-methyl-5-[2-(2-methylpropyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]-2-oxo-1H-pyridine-3-carbonitrile
• 别名: 5-[(2-isobutyl-3-oxo-2,8-diazaspiro[4.5]dec-8-yl)carbonyl]-6-methyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

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): -0.22531758
• LogD (pH = 7.4): -0.70730764
• Log P: -0.20946552
• 摩尔折射率: 102.8381 cm^3
• 极化性: 38.403233 Å^3
• 极化表面积: 93.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.19
• LOG S: -3.64
• 极化表面积: 97.27 Å^2
• 可自由旋转的化学键: 3