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

• ChemBase ID: 626780
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: [C@@H]1([C@H](c2c(OC)cccc2)CN(C1)Cc1n(ccn1)CCC)C(=O)O
• Canonical SMILES: CCCn1ccnc1CN1C[C@H]([C@@H](C1)c1ccccc1OC)C(=O)O
• InChI: InChI=1S/C19H25N3O3/c1-3-9-22-10-8-20-18(22)13-21-11-15(16(12-21)19(23)24)14-6-4-5-7-17(14)25-2/h4-8,10,15-16H,3,9,11-13H2,1-2H3,(H,23,24)/t15-,16+/m0/s1
• InChIKey: DXQZNKQBSVUICK-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.137777
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.52950054
• LogD (pH = 7.4): -0.59903854
• Log P: -0.52613753
• Molar Refractivity: 95.7085 cm^3
• Polarizability: 37.057037 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.55
• LOG S: -5.95
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 7