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

• ChemBase编号: 676272
• 分子式: C21H27FN2O3
• 平均质量: 374.4490832
• 单一同位素质量: 374.20057095
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(Cc1c(c(F)ccc1)C)CC2
• Canonical SMILES: O=C(N1CC2(CC1C(=O)O)CCN(CC2)Cc1cccc(c1C)F)C1CC1
• InChI: InChI=1S/C21H27FN2O3/c1-14-16(3-2-4-17(14)22)12-23-9-7-21(8-10-23)11-18(20(26)27)24(13-21)19(25)15-5-6-15/h2-4,15,18H,5-13H2,1H3,(H,26,27)
• InChIKey: XXSPWEHCFROLKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5813463
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.07439702
• LogD (pH = 7.4): -0.08738731
• Log P: -0.071936734
• 摩尔折射率: 100.2942 cm^3
• 极化性: 38.62674 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: 1.9
• LOG S: -3.55
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4