2-[3-(4-fluorophenyl)propanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 509824
• 分子式: C18H23FN2O3
• 平均质量: 334.3852232
• 单一同位素质量: 334.16927083
• SMILES: N1(C(C(=O)O)CC2(C1)CCNCC2)C(=O)CCc1ccc(F)cc1
• Canonical SMILES: O=C(N1CC2(CC1C(=O)O)CCNCC2)CCc1ccc(cc1)F
• InChI: InChI=1S/C18H23FN2O3/c19-14-4-1-13(2-5-14)3-6-16(22)21-12-18(7-9-20-10-8-18)11-15(21)17(23)24/h1-2,4-5,15,20H,3,6-12H2,(H,23,24)
• InChIKey: WQLNAFJOPMPVGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5705087
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9382283
• LogD (pH = 7.4): -0.9349938
• Log P: -0.93451077
• 摩尔折射率: 87.2694 cm^3
• 极化性: 33.92021 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 1.47
• LOG S: -2.89
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4