(3S,4R)-1-{3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propanoyl}-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase ID: 667068
• Molecular Formular: C20H28N2O4
• Molecular Mass: 360.44732
• Monoisotopic Mass: 360.20490739
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCN1C[C@@H](O[C@@H](C1)C)C)c1ccccc1)C(=O)O
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)CCC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C20H28N2O4/c1-14-10-21(11-15(2)26-14)9-8-19(23)22-12-17(18(13-22)20(24)25)16-6-4-3-5-7-16/h3-7,14-15,17-18H,8-13H2,1-2H3,(H,24,25)/t14-,15+,17-,18+/m0/s1
• InChIKey: WKRUXIMBVLMYRF-CIRFHOKZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-{3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propanoyl}-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-{3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propanoyl}-4-phenylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-{3-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]propanoyl}-4-phenylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0532064
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2584766
• LogD (pH = 7.4): -1.37516
• Log P: -1.2541101
• Molar Refractivity: 98.4933 cm^3
• Polarizability: 38.6023 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.96
• LOG S: -3.5
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5