1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-phenylpyrrolidin-3-ol

• ChemBase ID: 587008
• Molecular Formular: C19H22ClNO3
• Molecular Mass: 347.83588
• Monoisotopic Mass: 347.12882125
• SMILES: c1(c(c(CN2CC(CC2)(c2ccccc2)O)ccc1OC)Cl)OC
• Canonical SMILES: COc1c(OC)ccc(c1Cl)CN1CCC(C1)(O)c1ccccc1
• InChI: InChI=1S/C19H22ClNO3/c1-23-16-9-8-14(17(20)18(16)24-2)12-21-11-10-19(22,13-21)15-6-4-3-5-7-15/h3-9,22H,10-13H2,1-2H3
• InChIKey: VFKNZPZQOFLBTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-phenylpyrrolidin-3-ol
• IUPAC Traditional name: 1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-phenylpyrrolidin-3-ol
• Synonyms: 1-(2-chloro-3,4-dimethoxybenzyl)-3-phenylpyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.669468
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8329217
• LogD (pH = 7.4): 2.563658
• Log P: 3.1096864
• Molar Refractivity: 95.693 cm^3
• Polarizability: 37.466125 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.92
• LOG S: -3.22
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 5