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

• ChemBase编号: 708914
• 分子式: C18H21FN2O4
• 平均质量: 348.3687432
• 单一同位素质量: 348.14853538
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)c1cc(c(cc1)F)C)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)c1ccc(c(c1)C)F)C
• InChI: InChI=1S/C18H21FN2O4/c1-11-9-12(3-4-14(11)19)16(23)21-7-5-18(6-8-21)13(17(24)25)10-15(22)20(18)2/h3-4,9,13H,5-8,10H2,1-2H3,(H,24,25)
• InChIKey: QTHVUEYCZUSUSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8820386
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9125389
• LogD (pH = 7.4): -2.5122988
• Log P: 0.7104857
• 摩尔折射率: 88.7805 cm^3
• 极化性: 33.400192 Å^3
• 极化表面积: 77.92 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: 0.68
• LOG S: -2.32
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 2