(3S,4S)-4-cyclopropyl-1-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}pyrrolidine-3-carboxylic acid

• ChemBase ID: 611816
• Molecular Formular: C16H26N2O4
• Molecular Mass: 310.38864
• Monoisotopic Mass: 310.18925732
• SMILES: [C@@H]1([C@H](C2CC2)CN(C1)CC(=O)N1C[C@@H](O[C@@H](C1)C)C)C(=O)O
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)CN1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C16H26N2O4/c1-10-5-18(6-11(2)22-10)15(19)9-17-7-13(12-3-4-12)14(8-17)16(20)21/h10-14H,3-9H2,1-2H3,(H,20,21)/t10-,11+,13-,14+/m0/s1
• InChIKey: POSHJCLZSDZGPY-UZGDPCLZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-cyclopropyl-1-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-cyclopropyl-1-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-cyclopropyl-1-{2-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-2-oxoethyl}-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2507508
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.38899
• LogD (pH = 7.4): -2.4055047
• Log P: -2.38813
• Molar Refractivity: 81.0463 cm^3
• Polarizability: 32.00418 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.53
• LOG S: -2.77
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 4