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

• ChemBase ID: 586726
• Molecular Formular: C17H25NO4
• Molecular Mass: 307.3847
• Monoisotopic Mass: 307.17835829
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1cc(OCCO)ccc1)C(C)C)C(=O)O
• Canonical SMILES: OCCOc1cccc(c1)CN1C[C@H]([C@@H](C1)C(C)C)C(=O)O
• InChI: InChI=1S/C17H25NO4/c1-12(2)15-10-18(11-16(15)17(20)21)9-13-4-3-5-14(8-13)22-7-6-19/h3-5,8,12,15-16,19H,6-7,9-11H2,1-2H3,(H,20,21)/t15-,16+/m0/s1
• InChIKey: FDWSRUUCXHPNDK-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3921657
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7854374
• LogD (pH = 7.4): -0.7839853
• Log P: -0.78323877
• Molar Refractivity: 84.6043 cm^3
• Polarizability: 33.19294 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