(2S,4R)-4-amino-1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 519987
• Molecular Formular: C14H24ClN5O
• Molecular Mass: 313.82626
• Monoisotopic Mass: 313.16693809
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1C[C@@H](C[C@H]1C(=O)NC)N
• InChI: InChI=1S/C14H24ClN5O/c1-3-4-5-12-18-10(13(15)19-12)8-20-7-9(16)6-11(20)14(21)17-2/h9,11H,3-8,16H2,1-2H3,(H,17,21)(H,18,19)/t9-,11+/m1/s1
• InChIKey: NRMRLONWKDXIAH-KOLCDFICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-N-methylpyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-N-methylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.364004
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.057689
• LogD (pH = 7.4): -1.7739807
• Log P: -0.069303945
• Molar Refractivity: 83.174 cm^3
• Polarizability: 32.77716 Å^3
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.03
• LOG S: -2.37
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 6