N-{[(2S,4S)-1-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-4-fluoropyrrolidin-2-yl]methyl}pentanamide

• ChemBase ID: 374592
• Molecular Formular: C18H22ClFN4O2
• Molecular Mass: 380.8442832
• Monoisotopic Mass: 380.14153186
• SMILES: c1(nc2n(c1)cc(cc2)Cl)C(=O)N1[C@@H](C[C@@H](C1)F)CNC(=O)CCCC
• Canonical SMILES: CCCCC(=O)NC[C@@H]1C[C@@H](CN1C(=O)c1cn2c(n1)ccc(c2)Cl)F
• InChI: InChI=1S/C18H22ClFN4O2/c1-2-3-4-17(25)21-8-14-7-13(20)10-24(14)18(26)15-11-23-9-12(19)5-6-16(23)22-15/h5-6,9,11,13-14H,2-4,7-8,10H2,1H3,(H,21,25)/t13-,14-/m0/s1
• InChIKey: NDAZIIKDVNBASI-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(2S,4S)-1-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-4-fluoropyrrolidin-2-yl]methyl}pentanamide
• IUPAC Traditional name: N-{[(2S,4S)-1-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-4-fluoropyrrolidin-2-yl]methyl}pentanamide
• Synonyms: N-({(2S,4S)-1-[(6-chloroimidazo[1,2-a]pyridin-2-yl)carbonyl]-4-fluoropyrrolidin-2-yl}methyl)pentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.657241
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8637216
• LogD (pH = 7.4): 1.8678782
• Log P: 1.8679315
• Molar Refractivity: 97.3005 cm^3
• Polarizability: 36.709145 Å^3
• Polar Surface Area: 66.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.12
• LOG S: -2.93
• Polar Surface Area: 66.71 Å^2
• Rotatable Bonds: 6