(3R,4R)-1-(6-aminopyridine-3-carbonyl)-3-cyclopropyl-4-methylpyrrolidin-3-ol

• ChemBase ID: 430807
• Molecular Formular: C14H19N3O2
• Molecular Mass: 261.31956
• Monoisotopic Mass: 261.14772686
• SMILES: N1(C(=O)c2cnc(cc2)N)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: Nc1ccc(cn1)C(=O)N1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C14H19N3O2/c1-9-7-17(8-14(9,19)11-3-4-11)13(18)10-2-5-12(15)16-6-10/h2,5-6,9,11,19H,3-4,7-8H2,1H3,(H2,15,16)/t9-,14+/m1/s1
• InChIKey: YXVZTTQNMMERIC-OTYXRUKQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-(6-aminopyridine-3-carbonyl)-3-cyclopropyl-4-methylpyrrolidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-(6-aminopyridine-3-carbonyl)-3-cyclopropyl-4-methylpyrrolidin-3-ol
• Synonyms: (3R*,4R*)-1-[(6-amino-3-pyridinyl)carbonyl]-3-cyclopropyl-4-methyl-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.933806
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.07630533
• LogD (pH = 7.4): 0.2579299
• Log P: 0.2608668
• Molar Refractivity: 72.8937 cm^3
• Polarizability: 27.318394 Å^3
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.05
• LOG S: -2.37
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 2