(3S,4R)-4-(3-methoxyphenyl)-1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 451950
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCn1c(ncc1)C)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCn1ccnc1C
• InChI: InChI=1S/C19H23N3O4/c1-13-20-7-9-21(13)8-6-18(23)22-11-16(17(12-22)19(24)25)14-4-3-5-15(10-14)26-2/h3-5,7,9-10,16-17H,6,8,11-12H2,1-2H3,(H,24,25)/t16-,17+/m0/s1
• InChIKey: LQAILGDQQDJENR-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(3-methoxyphenyl)-1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(3-methoxyphenyl)-1-[3-(2-methylimidazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(3-methoxyphenyl)-1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.962655
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.61539143
• LogD (pH = 7.4): -0.9433912
• Log P: -0.6339046
• Molar Refractivity: 95.4065 cm^3
• Polarizability: 36.778263 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.1
• LOG S: -2.75
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 6