(2S,4S)-4-(3-chloro-4-hydroxybenzamido)-N-ethyl-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidine-2-carboxamide

• ChemBase ID: 418949
• Molecular Formular: C19H26ClN3O3
• Molecular Mass: 379.88104
• Monoisotopic Mass: 379.16626939
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2cc(c(cc2)O)Cl)C1)C/C(=C/C)/C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C/C(=C/C)/C)NC(=O)c1ccc(c(c1)Cl)O
• InChI: InChI=1S/C19H26ClN3O3/c1-4-12(3)10-23-11-14(9-16(23)19(26)21-5-2)22-18(25)13-6-7-17(24)15(20)8-13/h4,6-8,14,16,24H,5,9-11H2,1-3H3,(H,21,26)(H,22,25)/b12-4+/t14-,16-/m0/s1
• InChIKey: JOBXNHIIEOZVPS-KSZLDORMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-(3-chloro-4-hydroxybenzamido)-N-ethyl-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-(3-chloro-4-hydroxybenzamido)-N-ethyl-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-[(3-chloro-4-hydroxybenzoyl)amino]-N-ethyl-1-[(2E)-2-methylbut-2-en-1-yl]-L-prolinamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 3
• Log P: 2.3
• LOG S: -3.35

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 7.1982403
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.8123481
• LogD (pH = 7.4): 1.4938643
• Log P: 1.6232179
• Molar Refractivity: 103.8201 cm^3
• Polarizability: 39.54095 Å^3
• Polar Surface Area: 81.67 Å^2