(3S,4R)-1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 848284
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2c(C)cccc2)C(=O)O)c(n(c(c1)C)CC)C
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C21H26N2O3/c1-5-23-14(3)10-17(15(23)4)20(24)22-11-18(19(12-22)21(25)26)16-9-7-6-8-13(16)2/h6-10,18-19H,5,11-12H2,1-4H3,(H,25,26)/t18-,19+/m0/s1
• InChIKey: NLGVDYQWLJRBIQ-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 102.868 cm^3
• Polarizability: 38.352554 Å^3
• Polar Surface Area: 62.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.4231005
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0170667
• LogD (pH = 7.4): 0.25728804
• Log P: 3.1273766

供应商提供(Chembridge)

• Polar Surface Area: 62.54 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 2.83
• LOG S: -4.2