3-phenyl-N-[(3R)-pyrrolidin-3-yl]adamantane-1-carboxamide

• ChemBase ID: 859125
• Molecular Formular: C21H28N2O
• Molecular Mass: 324.45982
• Monoisotopic Mass: 324.22016353
• SMILES: C12(C(=O)N[C@@H]3CCNC3)CC3(CC(C1)CC(C2)C3)c1ccccc1
• Canonical SMILES: O=C(C12CC3CC(C1)CC(C2)(C3)c1ccccc1)N[C@H]1CNCC1
• InChI: InChI=1S/C21H28N2O/c24-19(23-18-6-7-22-13-18)21-11-15-8-16(12-21)10-20(9-15,14-21)17-4-2-1-3-5-17/h1-5,15-16,18,22H,6-14H2,(H,23,24)/t15?,16?,18-,20?,21?/m1/s1
• InChIKey: ZDPVWVQBSXWXIY-NPAWJNFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-N-[(3R)-pyrrolidin-3-yl]adamantane-1-carboxamide
• IUPAC Traditional name: 3-phenyl-N-[(3R)-pyrrolidin-3-yl]adamantane-1-carboxamide
• Synonyms: 3-phenyl-N-[(3R)-pyrrolidin-3-yl]adamantane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.783423
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.41869769
• LogD (pH = 7.4): 0.0023511515
• Log P: 2.8141594
• Molar Refractivity: 94.9683 cm^3
• Polarizability: 37.78259 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.08
• LOG S: -4.2
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3