2-[(3R,5S,7s)-adamantan-1-yl]ethyl 2-(4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)acetate

• ChemBase ID: 125630
• Molecular Formular: C26H39NO4
• Molecular Mass: 429.59216
• Monoisotopic Mass: 429.28790873
• SMILES: O=C(Cc1ccc(OCC(O)CNC(C)C)cc1)OCCC12C[C@@H]3C[C@H](C1)C[C@@H](C2)C3
• Canonical SMILES: OC(COc1ccc(cc1)CC(=O)OCCC12C[C@@H]3C[C@@H](C2)C[C@H](C1)C3)CNC(C)C
• InChI: InChI=1S/C26H39NO4/c1-18(2)27-16-23(28)17-31-24-5-3-19(4-6-24)12-25(29)30-8-7-26-13-20-9-21(14-26)11-22(10-20)15-26/h3-6,18,20-23,27-28H,7-17H2,1-2H3/t20-,21+,22-,23?,26?
• InChIKey: IPGLIOFIFLXLKR-AXYNENQYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R,5S,7s)-adamantan-1-yl]ethyl 2-(4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)acetate
• IUPAC Traditional name: adaprolol
• Synonyms: Adaprolol

Database IDs

• CAS Number: 101479-70-3
• PubChem SID: 162219980
• PubChem CID: 60732
• CHEMBL: 435170
• Chemspider ID: 4940501
• Unique Ingredient Identifier: XP9911I1WL
• Wikipedia Title: Adaprolol

CALCULATED PROPERTIES

• Acid pKa: 14.087972
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8991806
• LogD (pH = 7.4): 1.8671737
• Log P: 4.0924125
• Molar Refractivity: 121.3917 cm^3
• Polarizability: 48.55706 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true