2-[(3R,4S)-3-amino-4-propylpyrrolidine-1-carbonyl]pyridin-3-ol

• ChemBase ID: 473991
• Molecular Formular: C13H19N3O2
• Molecular Mass: 249.30886
• Monoisotopic Mass: 249.14772686
• SMILES: N1(C(=O)c2ncccc2O)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)c1ncccc1O
• InChI: InChI=1S/C13H19N3O2/c1-2-4-9-7-16(8-10(9)14)13(18)12-11(17)5-3-6-15-12/h3,5-6,9-10,17H,2,4,7-8,14H2,1H3/t9-,10-/m0/s1
• InChIKey: NKBVMDVFUXQUAZ-UWVGGRQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R,4S)-3-amino-4-propylpyrrolidine-1-carbonyl]pyridin-3-ol
• IUPAC Traditional name: 2-[(3R,4S)-3-amino-4-propylpyrrolidine-1-carbonyl]pyridin-3-ol
• Synonyms: 2-{[(3R*,4S*)-3-amino-4-propylpyrrolidin-1-yl]carbonyl}pyridin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.516315
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0037959
• LogD (pH = 7.4): 0.5634016
• Log P: 0.79249036
• Molar Refractivity: 68.5166 cm^3
• Polarizability: 26.573774 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: 0.98
• LOG S: -1.86
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 3