N-[(3R,4S)-1-(3-chloro-4-ethoxybenzoyl)-4-cyclopropylpyrrolidin-3-yl]acetamide

• ChemBase ID: 444182
• Molecular Formular: C18H23ClN2O3
• Molecular Mass: 350.83982
• Monoisotopic Mass: 350.13972029
• SMILES: N1(C(=O)c2cc(c(cc2)OCC)Cl)C[C@@H]([C@H](C1)NC(=O)C)C1CC1
• Canonical SMILES: CCOc1ccc(cc1Cl)C(=O)N1C[C@@H]([C@H](C1)NC(=O)C)C1CC1
• InChI: InChI=1S/C18H23ClN2O3/c1-3-24-17-7-6-13(8-15(17)19)18(23)21-9-14(12-4-5-12)16(10-21)20-11(2)22/h6-8,12,14,16H,3-5,9-10H2,1-2H3,(H,20,22)/t14-,16+/m1/s1
• InChIKey: JDWRKQDIIIUXNY-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(3-chloro-4-ethoxybenzoyl)-4-cyclopropylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3R,4S)-1-(3-chloro-4-ethoxybenzoyl)-4-cyclopropylpyrrolidin-3-yl]acetamide
• Synonyms: N-[(3R*,4S*)-1-(3-chloro-4-ethoxybenzoyl)-4-cyclopropyl-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.427341
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7916695
• LogD (pH = 7.4): 1.7916696
• Log P: 1.7916697
• Molar Refractivity: 92.6704 cm^3
• Polarizability: 35.77497 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.93
• LOG S: -3.41
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5