methyl N-[(3S,5S)-5-{[(2-fluorophenyl)methyl]carbamoyl}-1-methylpyrrolidin-3-yl]carbamate

• ChemBase ID: 437384
• Molecular Formular: C15H20FN3O3
• Molecular Mass: 309.3360032
• Monoisotopic Mass: 309.14886974
• SMILES: N1([C@H](C(=O)NCc2c(F)cccc2)C[C@@H](C1)NC(=O)OC)C
• Canonical SMILES: COC(=O)N[C@@H]1CN([C@@H](C1)C(=O)NCc1ccccc1F)C
• InChI: InChI=1S/C15H20FN3O3/c1-19-9-11(18-15(21)22-2)7-13(19)14(20)17-8-10-5-3-4-6-12(10)16/h3-6,11,13H,7-9H2,1-2H3,(H,17,20)(H,18,21)/t11-,13-/m0/s1
• InChIKey: FBPPNNXCNXINGG-AAEUAGOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-[(3S,5S)-5-{[(2-fluorophenyl)methyl]carbamoyl}-1-methylpyrrolidin-3-yl]carbamate
• IUPAC Traditional name: methyl N-[(3S,5S)-5-{[(2-fluorophenyl)methyl]carbamoyl}-1-methylpyrrolidin-3-yl]carbamate
• Synonyms: methyl ((3S,5S)-5-{[(2-fluorobenzyl)amino]carbonyl}-1-methylpyrrolidin-3-yl)carbamate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.684571
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.24249946
• LogD (pH = 7.4): 0.7071017
• Log P: 0.7533734
• Molar Refractivity: 78.9497 cm^3
• Polarizability: 30.541353 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.59
• LOG S: -1.96
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5