(3S,4S)-4-cyclopropyl-1-[5-(trifluoromethyl)pyridin-2-yl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 698100
• Molecular Formular: C14H15F3N2O2
• Molecular Mass: 300.2763096
• Monoisotopic Mass: 300.10856239
• SMILES: [C@@H]1([C@@H](CN(C1)c1ncc(C(F)(F)F)cc1)C1CC1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C14H15F3N2O2/c15-14(16,17)9-3-4-12(18-5-9)19-6-10(8-1-2-8)11(7-19)13(20)21/h3-5,8,10-11H,1-2,6-7H2,(H,20,21)/t10-,11+/m0/s1
• InChIKey: KRNFJDHZRIMGHH-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-cyclopropyl-1-[5-(trifluoromethyl)pyridin-2-yl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-cyclopropyl-1-[5-(trifluoromethyl)pyridin-2-yl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-cyclopropyl-1-[5-(trifluoromethyl)-2-pyridinyl]-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0571766
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.247656
• LogD (pH = 7.4): -0.28117785
• Log P: 1.4700958
• Molar Refractivity: 70.0628 cm^3
• Polarizability: 25.615889 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.89
• LOG S: -3.46
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4