(3S,4S)-1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-4-propylpyrrolidine-3-carboxylic acid

• ChemBase ID: 617944
• Molecular Formular: C16H25N3O3
• Molecular Mass: 307.388
• Monoisotopic Mass: 307.18959168
• SMILES: N1(C[C@@H](C(=O)O)[C@@H](C1)CCC)C(=O)CCCn1c(ncc1)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCCn1ccnc1C
• InChI: InChI=1S/C16H25N3O3/c1-3-5-13-10-19(11-14(13)16(21)22)15(20)6-4-8-18-9-7-17-12(18)2/h7,9,13-14H,3-6,8,10-11H2,1-2H3,(H,21,22)/t13-,14-/m1/s1
• InChIKey: DYLJFOAZHICXKW-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-4-propylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-[4-(2-methylimidazol-1-yl)butanoyl]-4-propylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-4-propyl-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.422437
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3938359
• LogD (pH = 7.4): -0.7331843
• Log P: -0.42086235
• Molar Refractivity: 82.8053 cm^3
• Polarizability: 32.032185 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.06
• LOG S: -2.35
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 7