(3S,4S)-N-(2-fluoropyridin-3-yl)-3-hydroxy-4-(pyrrolidin-1-yl)pyrrolidine-1-carboxamide

• ChemBase ID: 719527
• Molecular Formular: C14H19FN4O2
• Molecular Mass: 294.3246632
• Monoisotopic Mass: 294.14920409
• SMILES: N1(C(=O)Nc2c(nccc2)F)C[C@@H]([C@H](C1)O)N1CCCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCC1)C(=O)Nc1cccnc1F
• InChI: InChI=1S/C14H19FN4O2/c15-13-10(4-3-5-16-13)17-14(21)19-8-11(12(20)9-19)18-6-1-2-7-18/h3-5,11-12,20H,1-2,6-9H2,(H,17,21)/t11-,12-/m0/s1
• InChIKey: BKJWSDXJFWSMKZ-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-N-(2-fluoropyridin-3-yl)-3-hydroxy-4-(pyrrolidin-1-yl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: (3S,4S)-N-(2-fluoropyridin-3-yl)-3-hydroxy-4-(pyrrolidin-1-yl)pyrrolidine-1-carboxamide
• Synonyms: (3'S*,4'S*)-N-(2-fluoropyridin-3-yl)-4'-hydroxy-1,3'-bipyrrolidine-1'-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.703724
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4403064
• LogD (pH = 7.4): -0.67267144
• Log P: 0.32607213
• Molar Refractivity: 77.6891 cm^3
• Polarizability: 28.772554 Å^3
• Polar Surface Area: 68.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.66
• LOG S: -2.09
• Polar Surface Area: 68.7 Å^2
• Rotatable Bonds: 2