2-(1-{[4-(trifluoromethoxy)phenyl]methyl}pyrrolidin-3-yl)acetic acid

• ChemBase编号: 626980
• 分子式: C14H16F3NO3
• 平均质量: 303.2769496
• 单一同位素质量: 303.10822804
• SMILES: C(Oc1ccc(CN2CC(CC(=O)O)CC2)cc1)(F)(F)F
• Canonical SMILES: OC(=O)CC1CCN(C1)Cc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C14H16F3NO3/c15-14(16,17)21-12-3-1-10(2-4-12)8-18-6-5-11(9-18)7-13(19)20/h1-4,11H,5-9H2,(H,19,20)
• InChIKey: JRXGIULBKKIIKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[4-(trifluoromethoxy)phenyl]methyl}pyrrolidin-3-yl)acetic acid
• IUPAC传统名: (1-{[4-(trifluoromethoxy)phenyl]methyl}pyrrolidin-3-yl)acetic acid
• 别名: {1-[4-(trifluoromethoxy)benzyl]pyrrolidin-3-yl}acetic acid

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.9289587
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.502032
• LogD (pH = 7.4): 0.50654936
• Log P: 0.5093441
• 摩尔折射率: 65.95 cm^3
• 极化性: 26.427946 Å^3
• 极化表面积: 49.77 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -5.64
• 极化表面积: 49.77 Å^2