N-[(3S,4R)-1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 404980
• Molecular Formular: C17H29ClN4O
• Molecular Mass: 340.89136
• Monoisotopic Mass: 340.20298925
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1C[C@H]([C@H](NC(=O)C)C1)C(C)C
• Canonical SMILES: CCCCc1[nH]c(c(n1)CN1C[C@H]([C@@H](C1)NC(=O)C)C(C)C)Cl
• InChI: InChI=1S/C17H29ClN4O/c1-5-6-7-16-20-15(17(18)21-16)10-22-8-13(11(2)3)14(9-22)19-12(4)23/h11,13-14H,5-10H2,1-4H3,(H,19,23)(H,20,21)/t13-,14+/m0/s1
• InChIKey: HGQCQJHZXSOOAT-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-isopropylpyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-isopropyl-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.318247
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.79414594
• LogD (pH = 7.4): 1.9959029
• Log P: 2.0904136
• Molar Refractivity: 93.635 cm^3
• Polarizability: 36.7579 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.39
• LOG S: -3.73
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 7