2-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-6-methylpyridine-3-carboxylic acid

• ChemBase ID: 348167
• Molecular Formular: C14H21N3O2
• Molecular Mass: 263.33544
• Monoisotopic Mass: 263.16337693
• SMILES: c1(N2C[C@@H]([C@H](C2)N)CCC)c(C(=O)O)ccc(n1)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)c1nc(C)ccc1C(=O)O
• InChI: InChI=1S/C14H21N3O2/c1-3-4-10-7-17(8-12(10)15)13-11(14(18)19)6-5-9(2)16-13/h5-6,10,12H,3-4,7-8,15H2,1-2H3,(H,18,19)/t10-,12-/m0/s1
• InChIKey: WZMTUIUYFPULTA-JQWIXIFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-6-methylpyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-6-methylpyridine-3-carboxylic acid
• Synonyms: 2-[(3R*,4S*)-3-amino-4-propylpyrrolidin-1-yl]-6-methylnicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.6344724
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.86060387
• LogD (pH = 7.4): -0.5043556
• Log P: -0.50302124
• Molar Refractivity: 74.6257 cm^3
• Polarizability: 28.356274 Å^3
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.25
• LOG S: -2.19
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 4