ethyl N-{[(2S,4S)-1-[3-(1H-1,3-benzodiazol-2-yl)propanoyl]-4-fluoropyrrolidin-2-yl]methyl}carbamate

• ChemBase ID: 739093
• Molecular Formular: C18H23FN4O3
• Molecular Mass: 362.3986232
• Monoisotopic Mass: 362.17541884
• SMILES: N1(C(=O)CCc2nc3c([nH]2)cccc3)[C@@H](C[C@@H](C1)F)CNC(=O)OCC
• Canonical SMILES: CCOC(=O)NC[C@@H]1C[C@@H](CN1C(=O)CCc1nc2c([nH]1)cccc2)F
• InChI: InChI=1S/C18H23FN4O3/c1-2-26-18(25)20-10-13-9-12(19)11-23(13)17(24)8-7-16-21-14-5-3-4-6-15(14)22-16/h3-6,12-13H,2,7-11H2,1H3,(H,20,25)(H,21,22)/t12-,13-/m0/s1
• InChIKey: NXCKYXNZTCDKAR-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-{[(2S,4S)-1-[3-(1H-1,3-benzodiazol-2-yl)propanoyl]-4-fluoropyrrolidin-2-yl]methyl}carbamate
• IUPAC Traditional name: ethyl N-{[(2S,4S)-1-[3-(1H-1,3-benzodiazol-2-yl)propanoyl]-4-fluoropyrrolidin-2-yl]methyl}carbamate
• Synonyms: ethyl ({(2S,4S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-4-fluoropyrrolidin-2-yl}methyl)carbamate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.822891
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.82106686
• LogD (pH = 7.4): 1.05076
• Log P: 1.0547615
• Molar Refractivity: 92.5209 cm^3
• Polarizability: 37.003666 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.69
• LOG S: -3.29
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 7