(2S,4R)-4-amino-N-methyl-1-[(6-phenoxypyridin-3-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase ID: 589199
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)N)Cc1cnc(Oc2ccccc2)cc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1ccc(nc1)Oc1ccccc1)N
• InChI: InChI=1S/C18H22N4O2/c1-20-18(23)16-9-14(19)12-22(16)11-13-7-8-17(21-10-13)24-15-5-3-2-4-6-15/h2-8,10,14,16H,9,11-12,19H2,1H3,(H,20,23)/t14-,16+/m1/s1
• InChIKey: UBEODKQIQPWMSO-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-methyl-1-[(6-phenoxypyridin-3-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-methyl-1-[(6-phenoxypyridin-3-yl)methyl]pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-N-methyl-1-[(6-phenoxypyridin-3-yl)methyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.997517
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9604783
• LogD (pH = 7.4): -0.8881097
• Log P: 1.049606
• Molar Refractivity: 92.0633 cm^3
• Polarizability: 36.17999 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.13
• LOG S: -2.55
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 5