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

• ChemBase ID: 779806
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: [C@@H]1([C@H](c2cc(OC)ccc2)CN(C1)Cc1ncc[nH]1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)Cc1ncc[nH]1
• InChI: InChI=1S/C16H19N3O3/c1-22-12-4-2-3-11(7-12)13-8-19(9-14(13)16(20)21)10-15-17-5-6-18-15/h2-7,13-14H,8-10H2,1H3,(H,17,18)(H,20,21)/t13-,14+/m0/s1
• InChIKey: MDHHIOLLCHBFJS-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

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

JChem

• Molar Refractivity: 81.5392 cm^3
• Polarizability: 31.623075 Å^3
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.1257803
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5295068
• LogD (pH = 7.4): -1.6357139
• Log P: -1.5269086