1-[(2,3-dichlorophenyl)methyl]-3-(methoxymethyl)pyrrolidine

• ChemBase ID: 459225
• Molecular Formular: C13H17Cl2NO
• Molecular Mass: 274.18618
• Monoisotopic Mass: 273.06871953
• SMILES: c1(c(c(Cl)ccc1)Cl)CN1CC(CC1)COC
• Canonical SMILES: COCC1CCN(C1)Cc1cccc(c1Cl)Cl
• InChI: InChI=1S/C13H17Cl2NO/c1-17-9-10-5-6-16(7-10)8-11-3-2-4-12(14)13(11)15/h2-4,10H,5-9H2,1H3
• InChIKey: TUSBWMJVERWICH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,3-dichlorophenyl)methyl]-3-(methoxymethyl)pyrrolidine
• IUPAC Traditional name: 1-[(2,3-dichlorophenyl)methyl]-3-(methoxymethyl)pyrrolidine
• Synonyms: 1-(2,3-dichlorobenzyl)-3-(methoxymethyl)pyrrolidine

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.87876445
• LogD (pH = 7.4): 2.6061351
• Log P: 3.141507
• Molar Refractivity: 72.804 cm^3
• Polarizability: 28.47853 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 4

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.68
• LOG S: -2.48
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 4