8-[2-(2,3,4-trifluorophenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 540550
• 分子式: C17H19F3N2O3
• 平均质量: 356.3395696
• 单一同位素质量: 356.13477714
• SMILES: C(=O)(N1CCC2(CC(NC2)C(=O)O)CC1)Cc1c(c(c(cc1)F)F)F
• Canonical SMILES: OC(=O)C1NCC2(C1)CCN(CC2)C(=O)Cc1ccc(c(c1F)F)F
• InChI: InChI=1S/C17H19F3N2O3/c18-11-2-1-10(14(19)15(11)20)7-13(23)22-5-3-17(4-6-22)8-12(16(24)25)21-9-17/h1-2,12,21H,3-9H2,(H,24,25)
• InChIKey: ACCUEACQXZHVTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(2,3,4-trifluorophenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-[2-(2,3,4-trifluorophenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-[(2,3,4-trifluorophenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.6770921
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0932555
• LogD (pH = 7.4): -1.0932866
• Log P: -1.0932207
• 摩尔折射率: 83.1012 cm^3
• 极化性: 31.642237 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: 0.92
• LOG S: -4.65
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3