(3S,4S)-1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-4-propylpyrrolidine-3-carboxylic acid

• ChemBase ID: 579448
• Molecular Formular: C15H25N3O3
• Molecular Mass: 295.3773
• Monoisotopic Mass: 295.18959168
• SMILES: [C@H]1(C(=O)O)[C@@H](CN(C1)Cc1n(cnc1)CCOC)CCC
• Canonical SMILES: COCCn1cncc1CN1C[C@H]([C@@H](C1)CCC)C(=O)O
• InChI: InChI=1S/C15H25N3O3/c1-3-4-12-8-17(10-14(12)15(19)20)9-13-7-16-11-18(13)5-6-21-2/h7,11-12,14H,3-6,8-10H2,1-2H3,(H,19,20)/t12-,14-/m1/s1
• InChIKey: UEVZJOKPKGALBJ-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-4-propylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}-4-propylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-4-propyl-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3986237
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.928763
• LogD (pH = 7.4): -1.7179585
• Log P: -1.7181832
• Molar Refractivity: 80.6737 cm^3
• Polarizability: 31.18358 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.33
• LOG S: -3.71
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 8