1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3-(methoxymethyl)pyrrolidine

• ChemBase ID: 834811
• Molecular Formular: C15H22ClNO3
• Molecular Mass: 299.79308
• Monoisotopic Mass: 299.12882125
• SMILES: c1(c(c(cc(c1)Cl)OC)OC)CN1CC(CC1)COC
• Canonical SMILES: COCC1CCN(C1)Cc1cc(Cl)cc(c1OC)OC
• InChI: InChI=1S/C15H22ClNO3/c1-18-10-11-4-5-17(8-11)9-12-6-13(16)7-14(19-2)15(12)20-3/h6-7,11H,4-5,8-10H2,1-3H3
• InChIKey: WYOAQMIQFHAGOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3-(methoxymethyl)pyrrolidine
• IUPAC Traditional name: 1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3-(methoxymethyl)pyrrolidine
• Synonyms: 1-(5-chloro-2,3-dimethoxybenzyl)-3-(methoxymethyl)pyrrolidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.101086184
• LogD (pH = 7.4): 1.6399242
• Log P: 2.2221196
• Molar Refractivity: 80.9256 cm^3
• Polarizability: 31.616589 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.27
• LOG S: -2.32
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 6