N-{[(2S,4S)-4-fluoro-1-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)pyrrolidin-2-yl]methyl}cyclobutanecarboxamide

• ChemBase ID: 857002
• Molecular Formular: C19H23FN4O2
• Molecular Mass: 358.4099232
• Monoisotopic Mass: 358.18050422
• SMILES: N1(C(=O)c2cc3nc([nH]c3cc2)C)[C@@H](C[C@@H](C1)F)CNC(=O)C1CCC1
• Canonical SMILES: F[C@H]1C[C@H](N(C1)C(=O)c1ccc2c(c1)nc([nH]2)C)CNC(=O)C1CCC1
• InChI: InChI=1S/C19H23FN4O2/c1-11-22-16-6-5-13(7-17(16)23-11)19(26)24-10-14(20)8-15(24)9-21-18(25)12-3-2-4-12/h5-7,12,14-15H,2-4,8-10H2,1H3,(H,21,25)(H,22,23)/t14-,15-/m0/s1
• InChIKey: LBXWDLRQURXXNN-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(2S,4S)-4-fluoro-1-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)pyrrolidin-2-yl]methyl}cyclobutanecarboxamide
• IUPAC Traditional name: N-{[(2S,4S)-4-fluoro-1-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)pyrrolidin-2-yl]methyl}cyclobutanecarboxamide
• Synonyms: N-({(2S,4S)-4-fluoro-1-[(2-methyl-1H-benzimidazol-5-yl)carbonyl]pyrrolidin-2-yl}methyl)cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.199491
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.85598594
• LogD (pH = 7.4): 1.1306504
• Log P: 1.1357476
• Molar Refractivity: 94.5118 cm^3
• Polarizability: 37.113922 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.37
• LOG S: -2.81
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4