(2S,4S)-N-ethyl-4-[2-(2-methyl-1H-imidazol-1-yl)acetamido]-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidine-2-carboxamide

• ChemBase ID: 455252
• Molecular Formular: C18H29N5O2
• Molecular Mass: 347.45516
• Monoisotopic Mass: 347.23212519
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)Cn1c(ncc1)C)C/C(=C/C)/C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C/C(=C/C)/C)NC(=O)Cn1ccnc1C
• InChI: InChI=1S/C18H29N5O2/c1-5-13(3)10-23-11-15(9-16(23)18(25)19-6-2)21-17(24)12-22-8-7-20-14(22)4/h5,7-8,15-16H,6,9-12H2,1-4H3,(H,19,25)(H,21,24)/b13-5+/t15-,16-/m0/s1
• InChIKey: JJCXVDZACULOPH-RIKNHUIHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-ethyl-4-[2-(2-methyl-1H-imidazol-1-yl)acetamido]-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-ethyl-1-[(2E)-2-methylbut-2-en-1-yl]-4-[2-(2-methylimidazol-1-yl)acetamido]pyrrolidine-2-carboxamide
• Synonyms: (4S)-N-ethyl-1-[(2E)-2-methylbut-2-en-1-yl]-4-{[(2-methyl-1H-imidazol-1-yl)acetyl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.085216
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5456436
• LogD (pH = 7.4): -0.4541304
• Log P: -0.11219317
• Molar Refractivity: 98.155 cm^3
• Polarizability: 37.669144 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.03
• LOG S: -3.02
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 7