(3S,4R)-4-(3-methoxyphenyl)-1-(1,2,5-trimethyl-1H-pyrrole-3-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 736786
• Molecular Formular: C20H24N2O4
• Molecular Mass: 356.41556
• Monoisotopic Mass: 356.17360726
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2cc(OC)ccc2)C(=O)O)c(n(c(c1)C)C)C
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1cc(n(c1C)C)C
• InChI: InChI=1S/C20H24N2O4/c1-12-8-16(13(2)21(12)3)19(23)22-10-17(18(11-22)20(24)25)14-6-5-7-15(9-14)26-4/h5-9,17-18H,10-11H2,1-4H3,(H,24,25)/t17-,18+/m0/s1
• InChIKey: UJNUYXPFMLWHQO-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 71.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.2739162
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8504772
• LogD (pH = 7.4): -0.88235444
• Log P: 2.099476
• Molar Refractivity: 99.5414 cm^3
• Polarizability: 37.28407 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 71.77 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 1.75
• LOG S: -3.29