(2S,4S,5R)-2-ethyl-4-[(furan-2-ylmethyl)carbamoyl]-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid

• ChemBase ID: 609101
• Molecular Formular: C21H26N2O5
• Molecular Mass: 386.44154
• Monoisotopic Mass: 386.18417194
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)OC)C(=O)NCc1occc1)(C(=O)O)CC)C
• Canonical SMILES: CC[C@]1(C[C@@H]([C@@H](N1C)c1ccc(cc1)OC)C(=O)NCc1ccco1)C(=O)O
• InChI: InChI=1S/C21H26N2O5/c1-4-21(20(25)26)12-17(19(24)22-13-16-6-5-11-28-16)18(23(21)2)14-7-9-15(27-3)10-8-14/h5-11,17-18H,4,12-13H2,1-3H3,(H,22,24)(H,25,26)/t17-,18-,21-/m0/s1
• InChIKey: ZBEMUPQFQAPAAU-WFXMLNOXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S,5R)-2-ethyl-4-[(furan-2-ylmethyl)carbamoyl]-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S,5R)-2-ethyl-4-[(furan-2-ylmethyl)carbamoyl]-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
• Synonyms: (2S*,4S*,5R*)-2-ethyl-4-{[(2-furylmethyl)amino]carbonyl}-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.5675006
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.2827172
• LogD (pH = 7.4): -0.283563
• Log P: -0.2827129
• Molar Refractivity: 103.1506 cm^3
• Polarizability: 40.261234 Å^3
• Polar Surface Area: 92.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.16
• LOG S: -5.93
• Polar Surface Area: 92.01 Å^2
• Rotatable Bonds: 7