(3R)-1-({2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methyl)pyrrolidin-3-ol

• ChemBase ID: 568431
• Molecular Formular: C16H26N2O3
• Molecular Mass: 294.38924
• Monoisotopic Mass: 294.1943427
• SMILES: c1(c(c(OC)ccc1)OCCN(C)C)CN1C[C@@H](CC1)O
• Canonical SMILES: COc1cccc(c1OCCN(C)C)CN1CC[C@H](C1)O
• InChI: InChI=1S/C16H26N2O3/c1-17(2)9-10-21-16-13(5-4-6-15(16)20-3)11-18-8-7-14(19)12-18/h4-6,14,19H,7-12H2,1-3H3/t14-/m1/s1
• InChIKey: PMKBGXRUJCHXOF-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-1-({2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methyl)pyrrolidin-3-ol
• IUPAC Traditional name: (3R)-1-({2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methyl)pyrrolidin-3-ol
• Synonyms: (3R)-1-{2-[2-(dimethylamino)ethoxy]-3-methoxybenzyl}pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.846678
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.372193
• LogD (pH = 7.4): -0.9474349
• Log P: 0.87604445
• Molar Refractivity: 84.4051 cm^3
• Polarizability: 33.036045 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.39
• LOG S: -0.67
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 7