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

• ChemBase ID: 822470
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: [C@@H]1([C@H](c2c(C)cccc2)CN(C1)CCCn1c(ncc1)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1C)CCCn1ccnc1C
• InChI: InChI=1S/C19H25N3O2/c1-14-6-3-4-7-16(14)17-12-21(13-18(17)19(23)24)9-5-10-22-11-8-20-15(22)2/h3-4,6-8,11,17-18H,5,9-10,12-13H2,1-2H3,(H,23,24)/t17-,18+/m0/s1
• InChIKey: FHBVKROUYFAJTB-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.455997
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5925664
• LogD (pH = 7.4): -0.7573993
• Log P: -0.6667489
• Molar Refractivity: 94.4694 cm^3
• Polarizability: 36.22311 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.2
• LOG S: -5.54
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6