(2S,4S)-N-ethyl-4-(2-hydroxy-4-methoxybenzamido)-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidine-2-carboxamide

• ChemBase ID: 857799
• Molecular Formular: C20H29N3O4
• Molecular Mass: 375.46196
• Monoisotopic Mass: 375.21580642
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2c(cc(cc2)OC)O)C1)C/C(=C/C)/C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C/C(=C/C)/C)NC(=O)c1ccc(cc1O)OC
• InChI: InChI=1S/C20H29N3O4/c1-5-13(3)11-23-12-14(9-17(23)20(26)21-6-2)22-19(25)16-8-7-15(27-4)10-18(16)24/h5,7-8,10,14,17,24H,6,9,11-12H2,1-4H3,(H,21,26)(H,22,25)/b13-5+/t14-,17-/m0/s1
• InChIKey: NAZCKPZNIUVKSD-RQFRMBLGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-ethyl-4-(2-hydroxy-4-methoxybenzamido)-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-ethyl-4-(2-hydroxy-4-methoxybenzamido)-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidine-2-carboxamide
• Synonyms: (4S)-N-ethyl-4-[(2-hydroxy-4-methoxybenzoyl)amino]-1-[(2E)-2-methylbut-2-en-1-yl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.12405
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.7472809
• LogD (pH = 7.4): 1.8616385
• Log P: 1.7989244
• Molar Refractivity: 105.4785 cm^3
• Polarizability: 40.16138 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.48
• LOG S: -3.48
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 7