1-[(2-ethoxyphenyl)methyl]-3-(pyrrolidin-1-yl)pyrrolidine

• ChemBase ID: 454304
• Molecular Formular: C17H26N2O
• Molecular Mass: 274.40114
• Monoisotopic Mass: 274.20451346
• SMILES: N1(Cc2c(OCC)cccc2)CC(N2CCCC2)CC1
• Canonical SMILES: CCOc1ccccc1CN1CCC(C1)N1CCCC1
• InChI: InChI=1S/C17H26N2O/c1-2-20-17-8-4-3-7-15(17)13-18-12-9-16(14-18)19-10-5-6-11-19/h3-4,7-8,16H,2,5-6,9-14H2,1H3
• InChIKey: CRJGJMKZGDDSAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-ethoxyphenyl)methyl]-3-(pyrrolidin-1-yl)pyrrolidine
• IUPAC Traditional name: 1-[(2-ethoxyphenyl)methyl]-3-(pyrrolidin-1-yl)pyrrolidine
• Synonyms: 1'-(2-ethoxybenzyl)-1,3'-bipyrrolidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.0821434
• LogD (pH = 7.4): 0.19264223
• Log P: 2.486423
• Molar Refractivity: 83.9392 cm^3
• Polarizability: 32.879745 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.19
• LOG S: -2.06
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 5