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

• ChemBase ID: 701062
• Molecular Formular: C17H27ClN4O2
• Molecular Mass: 354.87488
• Monoisotopic Mass: 354.1822538
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1C[C@@H]([C@@H](NC(=O)CO)C1)C1CC1
• Canonical SMILES: CCCCc1[nH]c(c(n1)CN1C[C@@H]([C@H](C1)NC(=O)CO)C1CC1)Cl
• InChI: InChI=1S/C17H27ClN4O2/c1-2-3-4-15-19-14(17(18)21-15)9-22-7-12(11-5-6-11)13(8-22)20-16(24)10-23/h11-13,23H,2-10H2,1H3,(H,19,21)(H,20,24)/t12-,13+/m1/s1
• InChIKey: WBNSFNRBDLHWEK-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-cyclopropylpyrrolidin-3-yl]-2-hydroxyacetamide
• IUPAC Traditional name: N-[(3R,4S)-1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-cyclopropylpyrrolidin-3-yl]-2-hydroxyacetamide
• Synonyms: N-{(3R*,4S*)-1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-cyclopropyl-3-pyrrolidinyl}-2-hydroxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.317599
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.31133956
• LogD (pH = 7.4): 0.74571896
• Log P: 0.8094397
• Molar Refractivity: 93.535 cm^3
• Polarizability: 36.682182 Å^3
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.55
• LOG S: -3.11
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 8