(2S,4S)-1-[(2E)-but-2-en-1-yl]-4-[3-(dimethylamino)benzamido]-N-ethylpyrrolidine-2-carboxamide

• ChemBase ID: 336512
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2cc(N(C)C)ccc2)C1)C/C=C/C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C/C=C/C)NC(=O)c1cccc(c1)N(C)C
• InChI: InChI=1S/C20H30N4O2/c1-5-7-11-24-14-16(13-18(24)20(26)21-6-2)22-19(25)15-9-8-10-17(12-15)23(3)4/h5,7-10,12,16,18H,6,11,13-14H2,1-4H3,(H,21,26)(H,22,25)/b7-5+/t16-,18-/m0/s1
• InChIKey: BUMPICOVIAQULF-LVPXMUDFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-[(2E)-but-2-en-1-yl]-4-[3-(dimethylamino)benzamido]-N-ethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-1-[(2E)-but-2-en-1-yl]-4-[3-(dimethylamino)benzamido]-N-ethylpyrrolidine-2-carboxamide
• Synonyms: (4S)-1-[(2E)-but-2-en-1-yl]-4-{[3-(dimethylamino)benzoyl]amino}-N-ethyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.98475
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5788467
• LogD (pH = 7.4): 1.641635
• Log P: 1.7038182
• Molar Refractivity: 107.181 cm^3
• Polarizability: 40.003677 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.51
• LOG S: -3.1
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 7