2-acetyl-8-(5-cyanopyridin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 631942
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(c1ncc(C#N)cc1)CC2)C(=O)C
• Canonical SMILES: N#Cc1ccc(nc1)N1CCC2(CC1)CC(N(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C17H20N4O3/c1-12(22)21-11-17(8-14(21)16(23)24)4-6-20(7-5-17)15-3-2-13(9-18)10-19-15/h2-3,10,14H,4-8,11H2,1H3,(H,23,24)
• InChIKey: VXJVRARVXLIRDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetyl-8-(5-cyanopyridin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-acetyl-8-(5-cyanopyridin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-acetyl-8-(5-cyano-2-pyridinyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5707462
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3417375
• LogD (pH = 7.4): -2.7437708
• Log P: 0.38522378
• 摩尔折射率: 87.4015 cm^3
• 极化性: 32.98254 Å^3
• 极化表面积: 97.53 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: 1
• Log P: 0.42
• LOG S: -2.22
• 极化表面积: 97.53 Å^2
• 可自由旋转的化学键: 2