(2S,4R)-4-hydroxy-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase ID: 698156
• Molecular Formular: C18H21N3O4
• Molecular Mass: 343.37704
• Monoisotopic Mass: 343.15320617
• SMILES: c1(c(CNC(=O)[C@H]2NC[C@@H](C2)O)cccn1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)[C@H]1NC[C@@H](C1)O
• InChI: InChI=1S/C18H21N3O4/c1-24-15-6-2-3-7-16(15)25-18-12(5-4-8-19-18)10-21-17(23)14-9-13(22)11-20-14/h2-8,13-14,20,22H,9-11H2,1H3,(H,21,23)/t13-,14+/m1/s1
• InChIKey: JJJHDRGMRWGHPC-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-hydroxy-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-hydroxy-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-hydroxy-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.376163
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.4731507
• LogD (pH = 7.4): -1.0952724
• Log P: 0.61576855
• Molar Refractivity: 91.5743 cm^3
• Polarizability: 35.96804 Å^3
• Polar Surface Area: 92.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.88
• LOG S: -1.41
• Polar Surface Area: 92.71 Å^2
• Rotatable Bonds: 6