(3S,4S)-1-(2-ethoxypyridine-3-carbonyl)-4-propylpyrrolidine-3-carboxylic acid

• ChemBase ID: 331005
• Molecular Formular: C16H22N2O4
• Molecular Mass: 306.35688
• Monoisotopic Mass: 306.15795719
• SMILES: N1(C(=O)c2c(nccc2)OCC)C[C@@H](C(=O)O)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1cccnc1OCC
• InChI: InChI=1S/C16H22N2O4/c1-3-6-11-9-18(10-13(11)16(20)21)15(19)12-7-5-8-17-14(12)22-4-2/h5,7-8,11,13H,3-4,6,9-10H2,1-2H3,(H,20,21)/t11-,13-/m1/s1
• InChIKey: RSEOWRKJPZQJDX-DGCLKSJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(2-ethoxypyridine-3-carbonyl)-4-propylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-(2-ethoxypyridine-3-carbonyl)-4-propylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-[(2-ethoxy-3-pyridinyl)carbonyl]-4-propyl-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.772665
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.14975439
• LogD (pH = 7.4): -1.3923088
• Log P: 1.8857197
• Molar Refractivity: 81.5987 cm^3
• Polarizability: 31.196735 Å^3
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.91
• LOG S: -3.06
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 6