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

• ChemBase ID: 375397
• Molecular Formular: C13H16ClN3O2
• Molecular Mass: 281.73804
• Monoisotopic Mass: 281.09310445
• SMILES: N1(c2ncc(C(=O)O)cc2Cl)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)c1ncc(cc1Cl)C(=O)O
• InChI: InChI=1S/C13H16ClN3O2/c14-10-3-8(13(18)19)4-16-12(10)17-5-9(7-1-2-7)11(15)6-17/h3-4,7,9,11H,1-2,5-6,15H2,(H,18,19)/t9-,11+/m1/s1
• InChIKey: OBVUIAQPSDGFQX-KOLCDFICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-5-chloropyridine-3-carboxylic acid
• IUPAC Traditional name: 6-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-5-chloropyridine-3-carboxylic acid
• Synonyms: 6-[(3R*,4S*)-3-amino-4-cyclopropylpyrrolidin-1-yl]-5-chloronicotinic acid

CALCULATED PROPERTIES

JChem

• Polarizability: 27.806593 Å^3
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.799492
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.65155286
• LogD (pH = 7.4): -0.6459193
• Log P: -0.6452038
• Molar Refractivity: 72.9844 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 2
• Log P: 2.2
• LOG S: -3.13