N-[(3S,4R)-1-[(2,4-dichlorophenyl)methyl]-4-propylpyrrolidin-3-yl]acetamide

• ChemBase ID: 368848
• Molecular Formular: C16H22Cl2N2O
• Molecular Mass: 329.26468
• Monoisotopic Mass: 328.11091869
• SMILES: N1(Cc2c(cc(cc2)Cl)Cl)C[C@@H](NC(=O)C)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)Cc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C16H22Cl2N2O/c1-3-4-13-9-20(10-16(13)19-11(2)21)8-12-5-6-14(17)7-15(12)18/h5-7,13,16H,3-4,8-10H2,1-2H3,(H,19,21)/t13-,16-/m1/s1
• InChIKey: AYFBDCYKYAPBQS-CZUORRHYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[(2,4-dichlorophenyl)methyl]-4-propylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-[(2,4-dichlorophenyl)methyl]-4-propylpyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-1-(2,4-dichlorobenzyl)-4-propyl-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.355319
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7816818
• LogD (pH = 7.4): 3.257647
• Log P: 3.4612575
• Molar Refractivity: 87.7889 cm^3
• Polarizability: 34.492397 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.4
• LOG S: -4.5
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5