6-[(3R,4S)-3-amino-4-(propan-2-yl)pyrrolidin-1-yl]-5-chloropyridine-3-carboxylic acid

• ChemBase ID: 786242
• Molecular Formular: C13H18ClN3O2
• Molecular Mass: 283.75392
• Monoisotopic Mass: 283.10875451
• SMILES: N1(c2ncc(C(=O)O)cc2Cl)C[C@@H]([C@H](C1)N)C(C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1N)c1ncc(cc1Cl)C(=O)O)C
• InChI: InChI=1S/C13H18ClN3O2/c1-7(2)9-5-17(6-11(9)15)12-10(14)3-8(4-16-12)13(18)19/h3-4,7,9,11H,5-6,15H2,1-2H3,(H,18,19)/t9-,11+/m1/s1
• InChIKey: WXMYSODTCDILFB-KOLCDFICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3R,4S)-3-amino-4-(propan-2-yl)pyrrolidin-1-yl]-5-chloropyridine-3-carboxylic acid
• IUPAC Traditional name: 6-[(3R,4S)-3-amino-4-isopropylpyrrolidin-1-yl]-5-chloropyridine-3-carboxylic acid
• Synonyms: 6-[(3R*,4S*)-3-amino-4-isopropyl-1-pyrrolidinyl]-5-chloronicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7994921
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.187827
• LogD (pH = 7.4): -0.1821915
• Log P: -0.18147722
• Molar Refractivity: 74.7866 cm^3
• Polarizability: 28.520674 Å^3
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.71
• LOG S: -3.58
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 3