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

• ChemBase编号: 316735
• 分子式: C16H20FN3O3
• 平均质量: 321.3467032
• 单一同位素质量: 321.14886974
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(c1ncccc1F)CC2)C(=O)C
• Canonical SMILES: CC(=O)N1CC2(CC1C(=O)O)CCN(CC2)c1ncccc1F
• InChI: InChI=1S/C16H20FN3O3/c1-11(21)20-10-16(9-13(20)15(22)23)4-7-19(8-5-16)14-12(17)3-2-6-18-14/h2-3,6,13H,4-5,7-10H2,1H3,(H,22,23)
• InChIKey: HNOGNMFEGKFYBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4627755
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0033605
• LogD (pH = 7.4): -2.4340134
• Log P: 0.023928892
• 摩尔折射率: 81.8963 cm^3
• 极化性: 30.875587 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: 0.55
• LOG S: -2.01
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 2