(3S,4R)-1-(oxan-4-yl)-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 820415
• Molecular Formular: C15H20N2O3
• Molecular Mass: 276.3309
• Monoisotopic Mass: 276.14739251
• SMILES: [C@@H]1([C@@H](CN(C1)C1CCOCC1)c1cnccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1cccnc1)C1CCOCC1
• InChI: InChI=1S/C15H20N2O3/c18-15(19)14-10-17(12-3-6-20-7-4-12)9-13(14)11-2-1-5-16-8-11/h1-2,5,8,12-14H,3-4,6-7,9-10H2,(H,18,19)/t13-,14+/m0/s1
• InChIKey: QRGCSECPERKESK-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(oxan-4-yl)-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-(oxan-4-yl)-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(3-pyridinyl)-1-(tetrahydro-2H-pyran-4-yl)-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0544825
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5198028
• LogD (pH = 7.4): -2.5148883
• Log P: -2.5143495
• Molar Refractivity: 74.5002 cm^3
• Polarizability: 29.130611 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.92
• LOG S: -3.62
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 3