2-[2-(trifluoromethyl)benzoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 390746
• 分子式: C17H19F3N2O3
• 平均质量: 356.3395696
• 单一同位素质量: 356.13477714
• SMILES: N1(C(=O)c2c(C(F)(F)F)cccc2)C(C(=O)O)CC2(C1)CCNCC2
• Canonical SMILES: OC(=O)C1CC2(CN1C(=O)c1ccccc1C(F)(F)F)CCNCC2
• InChI: InChI=1S/C17H19F3N2O3/c18-17(19,20)12-4-2-1-3-11(12)14(23)22-10-16(5-7-21-8-6-16)9-13(22)15(24)25/h1-4,13,21H,5-10H2,(H,24,25)
• InChIKey: NRAXHCSRCMSHSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(trifluoromethyl)benzoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-[2-(trifluoromethyl)benzoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-[2-(trifluoromethyl)benzoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5934167
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6280399
• LogD (pH = 7.4): -0.62458175
• Log P: -0.6241031
• 摩尔折射率: 84.3743 cm^3
• 极化性: 31.536013 Å^3
• 极化表面积: 69.64 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: 0.87
• LOG S: -2.54
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3