8-[2-(4-fluoro-2-methylphenyl)acetyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 588498
• 分子式: C18H21FN2O4
• 平均质量: 348.3687432
• 单一同位素质量: 348.14853538
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(C(=O)Cc1c(cc(cc1)F)C)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)C(=O)Cc1ccc(cc1C)F)C(=O)O
• InChI: InChI=1S/C18H21FN2O4/c1-11-8-13(19)3-2-12(11)9-16(23)21-6-4-18(5-7-21)14(17(24)25)10-15(22)20-18/h2-3,8,14H,4-7,9-10H2,1H3,(H,20,22)(H,24,25)
• InChIKey: OEDCUDSJAQBZFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(4-fluoro-2-methylphenyl)acetyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[2-(4-fluoro-2-methylphenyl)acetyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[(4-fluoro-2-methylphenyl)acetyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.040153
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0039995
• LogD (pH = 7.4): -2.6686149
• Log P: 0.466975
• 摩尔折射率: 87.9352 cm^3
• 极化性: 33.60267 Å^3
• 极化表面积: 86.71 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: 4
• 质子供体: 2
• Log P: 0.46
• LOG S: -2.13
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 3