6-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]pyridine-2-carboxylic acid

• ChemBase编号: 480883
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(c2nc(C(=O)O)ccc2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)c1cccc(n1)C(=O)O)CC1CCC1
• InChI: InChI=1S/C19H25N3O3/c23-17(24)15-6-2-7-16(20-15)22-11-9-19(13-22)8-3-10-21(18(19)25)12-14-4-1-5-14/h2,6-7,14H,1,3-5,8-13H2,(H,23,24)
• InChIKey: DBBGSMPKDVMTFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]pyridine-2-carboxylic acid
• IUPAC传统名: 6-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]pyridine-2-carboxylic acid
• 别名: 6-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]-2-pyridinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 1.7347037
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.63560665
• LogD (pH = 7.4): 0.083277926
• Log P: 0.6513183
• 摩尔折射率: 94.6833 cm^3
• 极化性: 35.893143 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: 1.59
• LOG S: -3.06
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4