(3S,4S)-4-propyl-1-[3-(pyridin-2-yl)propanoyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 649840
• Molecular Formular: C16H22N2O3
• Molecular Mass: 290.35748
• Monoisotopic Mass: 290.16304257
• SMILES: N1(C[C@@H](C(=O)O)[C@@H](C1)CCC)C(=O)CCc1ncccc1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCc1ccccn1
• InChI: InChI=1S/C16H22N2O3/c1-2-5-12-10-18(11-14(12)16(20)21)15(19)8-7-13-6-3-4-9-17-13/h3-4,6,9,12,14H,2,5,7-8,10-11H2,1H3,(H,20,21)/t12-,14-/m1/s1
• InChIKey: GMAPEPUMXMVDDR-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-propyl-1-[3-(pyridin-2-yl)propanoyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-propyl-1-[3-(pyridin-2-yl)propanoyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-propyl-1-[3-(2-pyridinyl)propanoyl]-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0086527
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.1341177E-4
• LogD (pH = 7.4): -1.6619993
• Log P: 0.560517
• Molar Refractivity: 78.302 cm^3
• Polarizability: 30.692844 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.61
• LOG S: -1.39
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 6