8-(2,3-difluoro-4-methylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 730358
• 分子式: C17H20F2N2O3
• 平均质量: 338.3491064
• 单一同位素质量: 338.14419895
• SMILES: c1(C(=O)N2CCC3(CC(NC3)C(=O)O)CC2)c(c(c(cc1)C)F)F
• Canonical SMILES: OC(=O)C1NCC2(C1)CCN(CC2)C(=O)c1ccc(c(c1F)F)C
• InChI: InChI=1S/C17H20F2N2O3/c1-10-2-3-11(14(19)13(10)18)15(22)21-6-4-17(5-7-21)8-12(16(23)24)20-9-17/h2-3,12,20H,4-9H2,1H3,(H,23,24)
• InChIKey: NXZYUWIEEKTIGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.2538477
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.70267576
• LogD (pH = 7.4): -0.7027402
• Log P: -0.7026641
• 摩尔折射率: 83.8746 cm^3
• 极化性: 31.574774 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: 0.16
• LOG S: -5.18
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2