8-[6-(4-fluorophenyl)pyridazin-3-yl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 548399
• 分子式: C19H19FN4O3
• 平均质量: 370.3775632
• 单一同位素质量: 370.14411871
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(c1nnc(c3ccc(cc3)F)cc1)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)c1ccc(nn1)c1ccc(cc1)F)C(=O)O
• InChI: InChI=1S/C19H19FN4O3/c20-13-3-1-12(2-4-13)15-5-6-16(23-22-15)24-9-7-19(8-10-24)14(18(26)27)11-17(25)21-19/h1-6,14H,7-11H2,(H,21,25)(H,26,27)
• InChIKey: CWSZLGGTHSVZJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[6-(4-fluorophenyl)pyridazin-3-yl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[6-(4-fluorophenyl)pyridazin-3-yl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[6-(4-fluorophenyl)pyridazin-3-yl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2000775
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.3651078
• LogD (pH = 7.4): -1.9800829
• Log P: 0.6791342
• 摩尔折射率: 97.1835 cm^3
• 极化性: 37.167545 Å^3
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.05
• LOG S: -3.17
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 3