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

• ChemBase ID: 650084
• Molecular Formular: C16H20N2O4
• Molecular Mass: 304.341
• Monoisotopic Mass: 304.14230713
• SMILES: N1(C[C@H]([C@@H](C1)c1cnccc1)C(=O)O)C(=O)C1CCOCC1
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1cccnc1)C1CCOCC1
• InChI: InChI=1S/C16H20N2O4/c19-15(11-3-6-22-7-4-11)18-9-13(14(10-18)16(20)21)12-2-1-5-17-8-12/h1-2,5,8,11,13-14H,3-4,6-7,9-10H2,(H,20,21)/t13-,14+/m0/s1
• InChIKey: JNHKNEQFRKOKHO-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.978339
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4990803
• LogD (pH = 7.4): -3.131565
• Log P: -0.97385406
• Molar Refractivity: 79.0466 cm^3
• Polarizability: 30.696852 Å^3
• Polar Surface Area: 79.73 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: -0.11
• LOG S: -1.34
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 3