(2S,4R)-4-amino-N-methyl-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrrolidine-2-carboxamide

• ChemBase ID: 483681
• Molecular Formular: C17H27N5O
• Molecular Mass: 317.42918
• Monoisotopic Mass: 317.22156051
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)N)C1CCN(CC1)Cc1ncccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C1CCN(CC1)Cc1ccccn1)N
• InChI: InChI=1S/C17H27N5O/c1-19-17(23)16-10-13(18)11-22(16)15-5-8-21(9-6-15)12-14-4-2-3-7-20-14/h2-4,7,13,15-16H,5-6,8-12,18H2,1H3,(H,19,23)/t13-,16+/m1/s1
• InChIKey: GKEUUKYMKRBMJR-CJNGLKHVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-methyl-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-methyl-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-N-methyl-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.600762
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -6.104177
• LogD (pH = 7.4): -3.359689
• Log P: -0.93686074
• Molar Refractivity: 90.4379 cm^3
• Polarizability: 35.85644 Å^3
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.33
• LOG S: -0.39
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 4