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

• ChemBase编号: 521670
• 分子式: C13H15F3N2O4S
• 平均质量: 352.3294096
• 单一同位素质量: 352.07046263
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)c1cnccc1)C(=O)O)CCC(F)(F)F
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1cccnc1)S(=O)(=O)CCC(F)(F)F
• InChI: InChI=1S/C13H15F3N2O4S/c14-13(15,16)3-5-23(21,22)18-7-10(11(8-18)12(19)20)9-2-1-4-17-6-9/h1-2,4,6,10-11H,3,5,7-8H2,(H,19,20)/t10-,11+/m0/s1
• InChIKey: KETWBGDFMJEZCF-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(pyridin-3-yl)-1-(3,3,3-trifluoropropanesulfonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(pyridin-3-yl)-1-(3,3,3-trifluoropropanesulfonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(3-pyridinyl)-1-[(3,3,3-trifluoropropyl)sulfonyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8729944
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1754498
• LogD (pH = 7.4): -2.7953012
• Log P: -0.60875577
• 摩尔折射率: 73.9226 cm^3
• 极化性: 28.881205 Å^3
• 极化表面积: 87.57 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: 5
• 质子供体: 1
• Log P: 1.01
• LOG S: -0.94
• 极化表面积: 87.57 Å^2
• 可自由旋转的化学键: 5