8-[1-(2-fluorophenyl)cyclopropanecarbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 755064
• 分子式: C19H23FN2O3
• 平均质量: 346.3959232
• 单一同位素质量: 346.16927083
• SMILES: C1(C(=O)N2CCC3(CC(NC3)C(=O)O)CC2)(CC1)c1c(F)cccc1
• Canonical SMILES: OC(=O)C1NCC2(C1)CCN(CC2)C(=O)C1(CC1)c1ccccc1F
• InChI: InChI=1S/C19H23FN2O3/c20-14-4-2-1-3-13(14)19(5-6-19)17(25)22-9-7-18(8-10-22)11-15(16(23)24)21-12-18/h1-4,15,21H,5-12H2,(H,23,24)
• InChIKey: HCWVHZCORCFMEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[1-(2-fluorophenyl)cyclopropanecarbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-[1-(2-fluorophenyl)cyclopropanecarbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-{[1-(2-fluorophenyl)cyclopropyl]carbonyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.451446
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.74336797
• LogD (pH = 7.4): -0.7434208
• Log P: -0.74334824
• 摩尔折射率: 89.9417 cm^3
• 极化性: 35.034122 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: 1.23
• LOG S: -4.85
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3