N-{[(2S,4S)-1-(1-tert-butyl-1H-pyrrole-3-carbonyl)-4-fluoropyrrolidin-2-yl]methyl}pyrrolidine-1-carboxamide

• ChemBase ID: 855199
• Molecular Formular: C19H29FN4O2
• Molecular Mass: 364.4575632
• Monoisotopic Mass: 364.22745441
• SMILES: c1(C(=O)N2[C@@H](C[C@@H](C2)F)CNC(=O)N2CCCC2)cn(cc1)C(C)(C)C
• Canonical SMILES: F[C@H]1C[C@H](N(C1)C(=O)c1ccn(c1)C(C)(C)C)CNC(=O)N1CCCC1
• InChI: InChI=1S/C19H29FN4O2/c1-19(2,3)23-9-6-14(12-23)17(25)24-13-15(20)10-16(24)11-21-18(26)22-7-4-5-8-22/h6,9,12,15-16H,4-5,7-8,10-11,13H2,1-3H3,(H,21,26)/t15-,16-/m0/s1
• InChIKey: APLIGCMPSNPDQN-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(2S,4S)-1-(1-tert-butyl-1H-pyrrole-3-carbonyl)-4-fluoropyrrolidin-2-yl]methyl}pyrrolidine-1-carboxamide
• IUPAC Traditional name: N-{[(2S,4S)-1-(1-tert-butylpyrrole-3-carbonyl)-4-fluoropyrrolidin-2-yl]methyl}pyrrolidine-1-carboxamide
• Synonyms: N-({(2S,4S)-1-[(1-tert-butyl-1H-pyrrol-3-yl)carbonyl]-4-fluoropyrrolidin-2-yl}methyl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.910463
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3791834
• LogD (pH = 7.4): 1.3791837
• Log P: 1.3791837
• Molar Refractivity: 98.6326 cm^3
• Polarizability: 37.206734 Å^3
• Polar Surface Area: 57.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 0.84
• LOG S: -2.58
• Polar Surface Area: 57.58 Å^2
• Rotatable Bonds: 4