2-{2-ethyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-6-phenylpyridine-3-carboxylic acid

• ChemBase编号: 858973
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c1(c(C(=O)O)ccc(n1)c1ccccc1)N1CCC2(CN(C(=O)C2)CC)CC1
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)c1nc(ccc1C(=O)O)c1ccccc1
• InChI: InChI=1S/C22H25N3O3/c1-2-24-15-22(14-19(24)26)10-12-25(13-11-22)20-17(21(27)28)8-9-18(23-20)16-6-4-3-5-7-16/h3-9H,2,10-15H2,1H3,(H,27,28)
• InChIKey: NMPAZBACIAXZCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-ethyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-6-phenylpyridine-3-carboxylic acid
• IUPAC传统名: 2-{2-ethyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-6-phenylpyridine-3-carboxylic acid
• 别名: 2-(2-ethyl-3-oxo-2,8-diazaspiro[4.5]dec-8-yl)-6-phenylnicotinic acid

理论计算性质

JChem

• Acid pKa: 2.73018
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2746606
• LogD (pH = 7.4): -0.021122098
• Log P: 1.4255414
• 摩尔折射率: 107.9733 cm^3
• 极化性: 42.01018 Å^3
• 极化表面积: 73.74 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: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.14
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4