(3S,4S)-4-(pyridin-2-yl)-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 446476
• 分子式: C13H15F3N2O2
• 平均质量: 288.2656096
• 单一同位素质量: 288.10856239
• SMILES: [C@@H]1([C@@H](CN(C1)CCC(F)(F)F)c1ncccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccn1)CCC(F)(F)F
• InChI: InChI=1S/C13H15F3N2O2/c14-13(15,16)4-6-18-7-9(10(8-18)12(19)20)11-3-1-2-5-17-11/h1-3,5,9-10H,4,6-8H2,(H,19,20)/t9-,10-/m1/s1
• InChIKey: MKWSHAJDJNZWGY-NXEZZACHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(pyridin-2-yl)-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-(pyridin-2-yl)-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-pyridin-2-yl-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3820736
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4153522
• LogD (pH = 7.4): -1.4446394
• Log P: -1.4143859
• 摩尔折射率: 65.4517 cm^3
• 极化性: 24.86165 Å^3
• 极化表面积: 53.43 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: 1.25
• LOG S: -3.14
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5