(3S,4S)-1-{[2-(2-hydroxyethoxy)phenyl]methyl}-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 545145
• Molecular Formular: C17H25NO4
• Molecular Mass: 307.3847
• Monoisotopic Mass: 307.17835829
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1c(OCCO)cccc1)C(C)C)C(=O)O
• Canonical SMILES: OCCOc1ccccc1CN1C[C@H]([C@@H](C1)C(C)C)C(=O)O
• InChI: InChI=1S/C17H25NO4/c1-12(2)14-10-18(11-15(14)17(20)21)9-13-5-3-4-6-16(13)22-8-7-19/h3-6,12,14-15,19H,7-11H2,1-2H3,(H,20,21)/t14-,15+/m0/s1
• InChIKey: SLLBMYBERKVDNN-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-{[2-(2-hydroxyethoxy)phenyl]methyl}-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-{[2-(2-hydroxyethoxy)phenyl]methyl}-4-isopropylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-[2-(2-hydroxyethoxy)benzyl]-4-isopropyl-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4558017
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.78558004
• LogD (pH = 7.4): -0.7845011
• Log P: -0.78327173
• Molar Refractivity: 84.6043 cm^3
• Polarizability: 33.193146 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.72
• LOG S: -4.98
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 7