8-(3-fluoropyridin-4-yl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 771616
• 分子式: C15H18FN3O3
• 平均质量: 307.3201232
• 单一同位素质量: 307.13321967
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(c1c(F)cncc1)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)c1ccncc1F)C
• InChI: InChI=1S/C15H18FN3O3/c1-18-13(20)8-10(14(21)22)15(18)3-6-19(7-4-15)12-2-5-17-9-11(12)16/h2,5,9-10H,3-4,6-8H2,1H3,(H,21,22)
• InChIKey: KCHLERNNVCSFTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-fluoropyridin-4-yl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-(3-fluoropyridin-4-yl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-(3-fluoropyridin-4-yl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9964418
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4429109
• LogD (pH = 7.4): -2.4416702
• Log P: -1.3917464
• 摩尔折射率: 77.1392 cm^3
• 极化性: 29.04917 Å^3
• 极化表面积: 73.74 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: 4
• 质子供体: 1
• Log P: 0.57
• LOG S: -1.93
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 2