(2S,4S)-4-(4-{2-[(2,3-difluorophenyl)formamido]propan-2-yl}-1H-1,2,3-triazol-1-yl)-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 521963
• Molecular Formular: C18H22F2N6O2
• Molecular Mass: 392.4030864
• Monoisotopic Mass: 392.17723041
• SMILES: c1(nnn(c1)[C@H]1C[C@H](NC1)C(=O)NC)C(NC(=O)c1c(c(F)ccc1)F)(C)C
• Canonical SMILES: CNC(=O)[C@H]1NC[C@H](C1)n1nnc(c1)C(NC(=O)c1cccc(c1F)F)(C)C
• InChI: InChI=1S/C18H22F2N6O2/c1-18(2,23-16(27)11-5-4-6-12(19)15(11)20)14-9-26(25-24-14)10-7-13(22-8-10)17(28)21-3/h4-6,9-10,13,22H,7-8H2,1-3H3,(H,21,28)(H,23,27)/t10-,13-/m0/s1
• InChIKey: QKUUZWDPGOJZJJ-GWCFXTLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-(4-{2-[(2,3-difluorophenyl)formamido]propan-2-yl}-1H-1,2,3-triazol-1-yl)-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-(4-{2-[(2,3-difluorophenyl)formamido]propan-2-yl}-1,2,3-triazol-1-yl)-N-methylpyrrolidine-2-carboxamide
• Synonyms: (4S)-4-(4-{1-[(2,3-difluorobenzoyl)amino]-1-methylethyl}-1H-1,2,3-triazol-1-yl)-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.695179
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.2032368
• LogD (pH = 7.4): -0.80886185
• Log P: 0.8778969
• Molar Refractivity: 108.8637 cm^3
• Polarizability: 36.771095 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.71
• LOG S: -2.76
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 5