2-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide

• ChemBase ID: 362017
• Molecular Formular: C17H26N2O3
• Molecular Mass: 306.39994
• Monoisotopic Mass: 306.1943427
• SMILES: N1(C[C@@]([C@@H](C1)C)(O)C)CC(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CN1C[C@H]([C@@](C1)(C)O)C
• InChI: InChI=1S/C17H26N2O3/c1-13-10-19(12-17(13,2)21)11-16(20)18-9-8-14-4-6-15(22-3)7-5-14/h4-7,13,21H,8-12H2,1-3H3,(H,18,20)/t13-,17+/m1/s1
• InChIKey: QPXUSEKGEQEJPL-DYVFJYSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
• IUPAC Traditional name: 2-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
• Synonyms: 2-[(3R*,4R*)-3-hydroxy-3,4-dimethyl-1-pyrrolidinyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.360579
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5145627
• LogD (pH = 7.4): 0.25023976
• Log P: 0.95834935
• Molar Refractivity: 86.5359 cm^3
• Polarizability: 33.885574 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.99
• LOG S: -3.13
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6