(2S,4R)-N-ethyl-4-[2-(2-methylphenyl)acetamido]-1-(pent-4-enoyl)pyrrolidine-2-carboxamide

• ChemBase ID: 707110
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NC(=O)Cc1c(C)cccc1)C(=O)CCC=C
• Canonical SMILES: C=CCCC(=O)N1C[C@@H](C[C@H]1C(=O)NCC)NC(=O)Cc1ccccc1C
• InChI: InChI=1S/C21H29N3O3/c1-4-6-11-20(26)24-14-17(13-18(24)21(27)22-5-2)23-19(25)12-16-10-8-7-9-15(16)3/h4,7-10,17-18H,1,5-6,11-14H2,2-3H3,(H,22,27)(H,23,25)/t17-,18+/m1/s1
• InChIKey: NFWSKDYDABMNHD-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N-ethyl-4-[2-(2-methylphenyl)acetamido]-1-(pent-4-enoyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N-ethyl-4-[2-(2-methylphenyl)acetamido]-1-(pent-4-enoyl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-N-ethyl-4-{[(2-methylphenyl)acetyl]amino}-1-pent-4-enoyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.214508
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4840558
• LogD (pH = 7.4): 1.4840559
• Log P: 1.4840559
• Molar Refractivity: 105.153 cm^3
• Polarizability: 40.531185 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.38
• LOG S: -3.09
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 8