N-[(3S,4R)-1-[2-(4-chloro-2-methylphenoxy)acetyl]-4-propylpyrrolidin-3-yl]acetamide

• ChemBase ID: 338356
• Molecular Formular: C18H25ClN2O3
• Molecular Mass: 352.8557
• Monoisotopic Mass: 352.15537035
• SMILES: N1(C(=O)COc2c(cc(cc2)Cl)C)C[C@H]([C@@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)COc1ccc(cc1C)Cl
• InChI: InChI=1S/C18H25ClN2O3/c1-4-5-14-9-21(10-16(14)20-13(3)22)18(23)11-24-17-7-6-15(19)8-12(17)2/h6-8,14,16H,4-5,9-11H2,1-3H3,(H,20,22)/t14-,16-/m1/s1
• InChIKey: GYYZBWUGXSNOHN-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[2-(4-chloro-2-methylphenoxy)acetyl]-4-propylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-[2-(4-chloro-2-methylphenoxy)acetyl]-4-propylpyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-1-[(4-chloro-2-methylphenoxy)acetyl]-4-propyl-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.472419
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3899589
• LogD (pH = 7.4): 2.389959
• Log P: 2.389959
• Molar Refractivity: 93.646 cm^3
• Polarizability: 36.603493 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1
• Log P: 2.61
• LOG S: -4.0