(3S,4R)-1-(1H-imidazol-2-ylmethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 570908
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: [C@@H]1([C@H](c2c(OC)cccc2)CN(C1)Cc1ncc[nH]1)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)Cc1ncc[nH]1
• InChI: InChI=1S/C16H19N3O3/c1-22-14-5-3-2-4-11(14)12-8-19(9-13(12)16(20)21)10-15-17-6-7-18-15/h2-7,12-13H,8-10H2,1H3,(H,17,18)(H,20,21)/t12-,13+/m0/s1
• InChIKey: IJWDXMPTTQSRCK-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(1H-imidazol-2-ylmethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-(1H-imidazol-2-ylmethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-(1H-imidazol-2-ylmethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.132384
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5202464
• LogD (pH = 7.4): -1.6319773
• Log P: -1.5176495
• Molar Refractivity: 81.5392 cm^3
• Polarizability: 31.623228 Å^3
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.25
• LOG S: -4.54
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 5