2-(adamantan-1-yl)-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide

• ChemBase ID: 701943
• Molecular Formular: C21H29NO2
• Molecular Mass: 327.46046
• Monoisotopic Mass: 327.21982917
• SMILES: C12(CC(=O)N[C@H](Cc3ccccc3)CO)CC3CC(C1)CC(C2)C3
• Canonical SMILES: OC[C@@H](Cc1ccccc1)NC(=O)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C21H29NO2/c23-14-19(9-15-4-2-1-3-5-15)22-20(24)13-21-10-16-6-17(11-21)8-18(7-16)12-21/h1-5,16-19,23H,6-14H2,(H,22,24)/t16?,17?,18?,19-,21?/m1/s1
• InChIKey: YTUIRZCBDUNAQP-VJJCQHNBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(adamantan-1-yl)-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide
• IUPAC Traditional name: 2-(adamantan-1-yl)-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide
• Synonyms: 2-(1-adamantyl)-N-[(1R)-1-benzyl-2-hydroxyethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.018508
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.111943
• LogD (pH = 7.4): 3.1119435
• Log P: 3.1119435
• Molar Refractivity: 94.9865 cm^3
• Polarizability: 37.595577 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.75
• LOG S: -4.79
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 6