8-cyclopropanecarbonyl-2-[(4-fluoro-2-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 750442
• 分子式: C21H27FN2O3
• 平均质量: 374.4490832
• 单一同位素质量: 374.20057095
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)C1CC1)CC2)Cc1c(cc(cc1)F)C
• Canonical SMILES: OC(=O)C1CC2(CN1Cc1ccc(cc1C)F)CCN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C21H27FN2O3/c1-14-10-17(22)5-4-16(14)12-24-13-21(11-18(24)20(26)27)6-8-23(9-7-21)19(25)15-2-3-15/h4-5,10,15,18H,2-3,6-9,11-13H2,1H3,(H,26,27)
• InChIKey: RFJDKRULVCXCOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-cyclopropanecarbonyl-2-[(4-fluoro-2-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-cyclopropanecarbonyl-2-[(4-fluoro-2-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-(cyclopropylcarbonyl)-2-(4-fluoro-2-methylbenzyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.545174
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.07076905
• LogD (pH = 7.4): -0.073181055
• Log P: -0.07080949
• 摩尔折射率: 100.2942 cm^3
• 极化性: 38.625385 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: 1.99
• LOG S: -5.7
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4