(2S,4R)-4-(2-chlorobenzamido)-N-ethyl-N-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase ID: 835634
• Molecular Formular: C20H24ClN3O3
• Molecular Mass: 389.87586
• Monoisotopic Mass: 389.15061932
• SMILES: C(=O)(c1c(Cl)cccc1)N[C@@H]1C[C@@H](C(=O)N(Cc2oc(cc2)C)CC)NC1
• Canonical SMILES: CCN(C(=O)[C@H]1NC[C@@H](C1)NC(=O)c1ccccc1Cl)Cc1ccc(o1)C
• InChI: InChI=1S/C20H24ClN3O3/c1-3-24(12-15-9-8-13(2)27-15)20(26)18-10-14(11-22-18)23-19(25)16-6-4-5-7-17(16)21/h4-9,14,18,22H,3,10-12H2,1-2H3,(H,23,25)/t14-,18+/m1/s1
• InChIKey: LTSNIYLMQOXMMX-KDOFPFPSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-(2-chlorobenzamido)-N-ethyl-N-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-(2-chlorobenzamido)-N-ethyl-N-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-[(2-chlorobenzoyl)amino]-N-ethyl-N-[(5-methyl-2-furyl)methyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.709133
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1317877
• LogD (pH = 7.4): 0.3388171
• Log P: 1.9068434
• Molar Refractivity: 104.4762 cm^3
• Polarizability: 40.03816 Å^3
• Polar Surface Area: 74.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.19
• LOG S: -3.91
• Polar Surface Area: 74.58 Å^2
• Rotatable Bonds: 6