(3S,4S)-1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid

• ChemBase ID: 602451
• Molecular Formular: C16H24ClN3O2
• Molecular Mass: 325.83366
• Monoisotopic Mass: 325.1557047
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1C[C@H]([C@H](C2CC2)C1)C(=O)O
• Canonical SMILES: CCCCc1[nH]c(c(n1)CN1C[C@H]([C@@H](C1)C1CC1)C(=O)O)Cl
• InChI: InChI=1S/C16H24ClN3O2/c1-2-3-4-14-18-13(15(17)19-14)9-20-7-11(10-5-6-10)12(8-20)16(21)22/h10-12H,2-9H2,1H3,(H,18,19)(H,21,22)/t11-,12+/m0/s1
• InChIKey: VHAKHFUSXDZKAA-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-cyclopropyl-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9216685
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.38134244
• LogD (pH = 7.4): -0.47815996
• Log P: -0.38192376
• Molar Refractivity: 85.5547 cm^3
• Polarizability: 33.521355 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.64
• LOG S: -5.9
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 7