N-[(3R,4S)-4-cyclopropyl-1-{[2-methoxy-5-(propan-2-yl)phenyl]methyl}pyrrolidin-3-yl]-2-hydroxyacetamide

• ChemBase ID: 496029
• Molecular Formular: C20H30N2O3
• Molecular Mass: 346.4638
• Monoisotopic Mass: 346.22564283
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CO)C1)C1CC1)Cc1cc(ccc1OC)C(C)C
• Canonical SMILES: OCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)Cc1cc(ccc1OC)C(C)C
• InChI: InChI=1S/C20H30N2O3/c1-13(2)15-6-7-19(25-3)16(8-15)9-22-10-17(14-4-5-14)18(11-22)21-20(24)12-23/h6-8,13-14,17-18,23H,4-5,9-12H2,1-3H3,(H,21,24)/t17-,18+/m1/s1
• InChIKey: TYQXADLNDRPKSP-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-{[2-methoxy-5-(propan-2-yl)phenyl]methyl}pyrrolidin-3-yl]-2-hydroxyacetamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-[(5-isopropyl-2-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-hydroxyacetamide
• Synonyms: N-[(3R*,4S*)-4-cyclopropyl-1-(5-isopropyl-2-methoxybenzyl)-3-pyrrolidinyl]-2-hydroxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.558921
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.74282694
• LogD (pH = 7.4): 1.0312874
• Log P: 1.9019825
• Molar Refractivity: 98.6809 cm^3
• Polarizability: 38.599857 Å^3
• Polar Surface Area: 61.8 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: 2.42
• LOG S: -3.79
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 7