(3R)-N-[3-(2-ethoxyethoxy)phenyl]-3-hydroxypyrrolidine-1-carboxamide

• ChemBase ID: 680398
• Molecular Formular: C15H22N2O4
• Molecular Mass: 294.34618
• Monoisotopic Mass: 294.15795719
• SMILES: C(=O)(N1C[C@@H](CC1)O)Nc1cc(OCCOCC)ccc1
• Canonical SMILES: CCOCCOc1cccc(c1)NC(=O)N1CC[C@H](C1)O
• InChI: InChI=1S/C15H22N2O4/c1-2-20-8-9-21-14-5-3-4-12(10-14)16-15(19)17-7-6-13(18)11-17/h3-5,10,13,18H,2,6-9,11H2,1H3,(H,16,19)/t13-/m1/s1
• InChIKey: LSYSNYSOGZIBDF-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-N-[3-(2-ethoxyethoxy)phenyl]-3-hydroxypyrrolidine-1-carboxamide
• IUPAC Traditional name: (3R)-N-[3-(2-ethoxyethoxy)phenyl]-3-hydroxypyrrolidine-1-carboxamide
• Synonyms: (3R)-N-[3-(2-ethoxyethoxy)phenyl]-3-hydroxypyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.9828005
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7350238
• LogD (pH = 7.4): 0.7350227
• Log P: 0.7350238
• Molar Refractivity: 80.5053 cm^3
• Polarizability: 30.52665 Å^3
• Polar Surface Area: 71.03 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: 0.39
• LOG S: -1.68
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 6