N-[(2-hydroxyadamantan-2-yl)methyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase ID: 543418
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: N1(C(=O)CC(C(=O)NCC2(C3CC4CC2CC(C3)C4)O)C1)Cc1cnccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)NCC1(O)C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C22H29N3O3/c26-20-9-17(12-25(20)11-14-2-1-3-23-10-14)21(27)24-13-22(28)18-5-15-4-16(7-18)8-19(22)6-15/h1-3,10,15-19,28H,4-9,11-13H2,(H,24,27)
• InChIKey: LKMKRHWLZDWLAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-hydroxyadamantan-2-yl)methyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-[(2-hydroxyadamantan-2-yl)methyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• Synonyms: N-[(2-hydroxy-2-adamantyl)methyl]-5-oxo-1-(3-pyridinylmethyl)-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.95649
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.28344777
• LogD (pH = 7.4): 0.3547124
• Log P: 0.35572216
• Molar Refractivity: 104.0472 cm^3
• Polarizability: 40.870804 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.29
• LOG S: -2.25
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 5