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

• ChemBase ID: 333092
• Molecular Formular: C17H25ClN2O2
• Molecular Mass: 324.8456
• Monoisotopic Mass: 324.16045573
• SMILES: c1(c(c(cc(c1)Cl)OC)OC)CN1CC(N2CCCC2)CC1
• Canonical SMILES: COc1c(CN2CCC(C2)N2CCCC2)cc(cc1OC)Cl
• InChI: InChI=1S/C17H25ClN2O2/c1-21-16-10-14(18)9-13(17(16)22-2)11-19-8-5-15(12-19)20-6-3-4-7-20/h9-10,15H,3-8,11-12H2,1-2H3
• InChIKey: BYUJXRRRLOXPSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.8433374
• LogD (pH = 7.4): 0.4060757
• Log P: 2.5759885
• Molar Refractivity: 90.4586 cm^3
• Polarizability: 35.391968 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.39
• LOG S: -2.6
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 5