(3S,4S)-N-[2-(2-ethoxyethoxy)phenyl]-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxamide

• ChemBase ID: 377627
• Molecular Formular: C17H26N2O5
• Molecular Mass: 338.39874
• Monoisotopic Mass: 338.18417194
• SMILES: N1(C(=O)Nc2c(OCCOCC)cccc2)C[C@H]([C@@H](C1)CO)CO
• Canonical SMILES: CCOCCOc1ccccc1NC(=O)N1C[C@H]([C@@H](C1)CO)CO
• InChI: InChI=1S/C17H26N2O5/c1-2-23-7-8-24-16-6-4-3-5-15(16)18-17(22)19-9-13(11-20)14(10-19)12-21/h3-6,13-14,20-21H,2,7-12H2,1H3,(H,18,22)/t13-,14-/m0/s1
• InChIKey: CWJSIHPRRJTCRE-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-N-[2-(2-ethoxyethoxy)phenyl]-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: (3S,4S)-N-[2-(2-ethoxyethoxy)phenyl]-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxamide
• Synonyms: (3S*,4S*)-N-[2-(2-ethoxyethoxy)phenyl]-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.871312
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.17757687
• LogD (pH = 7.4): -0.17759064
• Log P: -0.17757669
• Molar Refractivity: 91.7904 cm^3
• Polarizability: 34.848053 Å^3
• Polar Surface Area: 91.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.82
• LOG S: -2.28
• Polar Surface Area: 91.26 Å^2
• Rotatable Bonds: 8