N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-2-(3-hydroxyadamantan-1-yl)acetamide

• ChemBase ID: 645416
• Molecular Formular: C20H29NO3S
• Molecular Mass: 363.51416
• Monoisotopic Mass: 363.18681479
• SMILES: C12(CC3(CC(C2)CC(C1)C3)O)CC(=O)NCC(Cc1cscc1)CO
• Canonical SMILES: OCC(Cc1cscc1)CNC(=O)CC12CC3CC(C1)CC(C2)(C3)O
• InChI: InChI=1S/C20H29NO3S/c22-11-17(3-14-1-2-25-12-14)10-21-18(23)9-19-5-15-4-16(6-19)8-20(24,7-15)13-19/h1-2,12,15-17,22,24H,3-11,13H2,(H,21,23)
• InChIKey: JEFPGDXZXRXLJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-2-(3-hydroxyadamantan-1-yl)acetamide
• IUPAC Traditional name: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-2-(3-hydroxyadamantan-1-yl)acetamide
• Synonyms: 2-(3-hydroxy-1-adamantyl)-N-[3-hydroxy-2-(3-thienylmethyl)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.262585
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.6219317
• LogD (pH = 7.4): 1.6219326
• Log P: 1.6219327
• Molar Refractivity: 98.7144 cm^3
• Polarizability: 38.72079 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.94
• LOG S: -3.51
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 7