(3S,4R)-4-(pyridin-3-yl)-1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 508624
• 分子式: C14H15F3N2O3
• 平均质量: 316.2757096
• 单一同位素质量: 316.10347701
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCC(F)(F)F)c1cnccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1cccnc1)CCC(F)(F)F
• InChI: InChI=1S/C14H15F3N2O3/c15-14(16,17)4-3-12(20)19-7-10(11(8-19)13(21)22)9-2-1-5-18-6-9/h1-2,5-6,10-11H,3-4,7-8H2,(H,21,22)/t10-,11+/m0/s1
• InChIKey: MSRKXLFEKISQDB-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(pyridin-3-yl)-1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(pyridin-3-yl)-1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-pyridin-3-yl-1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0740066
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5091728
• LogD (pH = 7.4): -2.1615422
• Log P: -0.1882017
• 摩尔折射率: 70.3071 cm^3
• 极化性: 26.500553 Å^3
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.91
• LOG S: -0.98
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 5