6-{[(1R,3R)-3-aminocyclopentyl]amino}-5-chloropyridine-3-carboxylic acid

• ChemBase ID: 695770
• Molecular Formular: C11H14ClN3O2
• Molecular Mass: 255.70076
• Monoisotopic Mass: 255.07745438
• SMILES: c1(C(=O)O)cc(c(nc1)N[C@H]1C[C@H](N)CC1)Cl
• Canonical SMILES: N[C@@H]1CC[C@H](C1)Nc1ncc(cc1Cl)C(=O)O
• InChI: InChI=1S/C11H14ClN3O2/c12-9-3-6(11(16)17)5-14-10(9)15-8-2-1-7(13)4-8/h3,5,7-8H,1-2,4,13H2,(H,14,15)(H,16,17)/t7-,8-/m1/s1
• InChIKey: VJMOLOYBEQQXMO-HTQZYQBOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[(1R,3R)-3-aminocyclopentyl]amino}-5-chloropyridine-3-carboxylic acid
• IUPAC Traditional name: 6-{[(1R,3R)-3-aminocyclopentyl]amino}-5-chloropyridine-3-carboxylic acid
• Synonyms: 6-{[(1R*,3R*)-3-aminocyclopentyl]amino}-5-chloronicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.9062238
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.4725991
• LogD (pH = 7.4): -1.3918507
• Log P: -1.3930507
• Molar Refractivity: 66.166 cm^3
• Polarizability: 24.861992 Å^3
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.78
• LOG S: -2.59
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 3