5-{2-[2-(1H-imidazol-4-yl)ethyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carbonyl}pyridine-2-carbonitrile

• ChemBase编号: 506043
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1cnc(C#N)cc1)CC2)CCc1nc[nH]c1
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1
• InChI: InChI=1S/C21H24N6O2/c22-11-17-2-1-16(12-24-17)20(29)26-9-6-21(7-10-26)5-3-19(28)27(14-21)8-4-18-13-23-15-25-18/h1-2,12-13,15H,3-10,14H2,(H,23,25)
• InChIKey: YIFVHFYHOXXUNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[2-(1H-imidazol-4-yl)ethyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carbonyl}pyridine-2-carbonitrile
• IUPAC传统名: 5-{2-[2-(1H-imidazol-4-yl)ethyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carbonyl}pyridine-2-carbonitrile
• 别名: 5-({2-[2-(1H-imidazol-4-yl)ethyl]-3-oxo-2,9-diazaspiro[5.5]undec-9-yl}carbonyl)pyridine-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 13.101818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.68447775
• LogD (pH = 7.4): 0.052537527
• Log P: 0.104543395
• 摩尔折射率: 107.0292 cm^3
• 极化性: 40.551746 Å^3
• 极化表面积: 105.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.72
• LOG S: -3.02
• 极化表面积: 105.98 Å^2
• 可自由旋转的化学键: 4