8-(5-cyano-4,6-dimethylpyridin-2-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 596102
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(c1nc(c(c(c1)C)C#N)C)CC2
• Canonical SMILES: N#Cc1c(C)cc(nc1C)N1CCC2(CC1)NC(=O)CC2C(=O)O
• InChI: InChI=1S/C17H20N4O3/c1-10-7-14(19-11(2)12(10)9-18)21-5-3-17(4-6-21)13(16(23)24)8-15(22)20-17/h7,13H,3-6,8H2,1-2H3,(H,20,22)(H,23,24)
• InChIKey: BLEIOHJIPFJSCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-cyano-4,6-dimethylpyridin-2-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-(5-cyano-4,6-dimethylpyridin-2-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-(5-cyano-4,6-dimethylpyridin-2-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.654001
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2906436
• LogD (pH = 7.4): -2.7735305
• Log P: -0.55510724
• 摩尔折射率: 87.6939 cm^3
• 极化性: 32.835766 Å^3
• 极化表面积: 106.32 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: 5
• 质子供体: 2
• Log P: 0.37
• LOG S: -2.18
• 极化表面积: 106.32 Å^2
• 可自由旋转的化学键: 2