8-(2,4,5-trifluorobenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 707990
• 分子式: C16H17F3N2O3
• 平均质量: 342.3129896
• 单一同位素质量: 342.11912707
• SMILES: c1(C(=O)N2CCC3(CC(NC3)C(=O)O)CC2)c(cc(c(c1)F)F)F
• Canonical SMILES: OC(=O)C1NCC2(C1)CCN(CC2)C(=O)c1cc(F)c(cc1F)F
• InChI: InChI=1S/C16H17F3N2O3/c17-10-6-12(19)11(18)5-9(10)14(22)21-3-1-16(2-4-21)7-13(15(23)24)20-8-16/h5-6,13,20H,1-4,7-8H2,(H,23,24)
• InChIKey: RUVWTCUXPATRGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,4,5-trifluorobenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(2,4,5-trifluorobenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-(2,4,5-trifluorobenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.1825479
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0733929
• LogD (pH = 7.4): -1.0734603
• Log P: -1.0733833
• 摩尔折射率: 79.0498 cm^3
• 极化性: 29.64321 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 0.02
• LOG S: -5.09
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2