8-(2-fluorobenzoyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 538137
• 分子式: C19H25FN2O3
• 平均质量: 348.4118032
• 单一同位素质量: 348.18492089
• SMILES: C(=O)(c1c(F)cccc1)N1CCC2(CN(C(C(=O)O)C2)CCC)CC1
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)C(=O)c1ccccc1F
• InChI: InChI=1S/C19H25FN2O3/c1-2-9-22-13-19(12-16(22)18(24)25)7-10-21(11-8-19)17(23)14-5-3-4-6-15(14)20/h3-6,16H,2,7-13H2,1H3,(H,24,25)
• InChIKey: CJAUBSTYLXFLMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.2810856
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3557514
• LogD (pH = 7.4): -0.35595873
• Log P: -0.3557428
• 摩尔折射率: 93.1843 cm^3
• 极化性: 35.544346 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.99
• LOG S: -4.66
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4