(1R,2S,3S,5S)-3-(4-iodophenyl)-8-methyl-2-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]octane

• ChemBase ID: 129318
• Molecular Formular: C19H25IN2O
• Molecular Mass: 424.31907
• Monoisotopic Mass: 424.10116143
• SMILES: CN1[C@H]2CC[C@@H]1[C@@H]([C@H](C2)c1ccc(cc1)I)C(=O)N1CCCC1
• Canonical SMILES: Ic1ccc(cc1)[C@H]1C[C@@H]2CC[C@H]([C@@H]1C(=O)N1CCCC1)N2C
• InChI: InChI=1S/C19H25IN2O/c1-21-15-8-9-17(21)18(19(23)22-10-2-3-11-22)16(12-15)13-4-6-14(20)7-5-13/h4-7,15-18H,2-3,8-12H2,1H3/t15-,16+,17+,18-/m0/s1
• InChIKey: HPQILAIJSLHQQC-MLHJIOFPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,3S,5S)-3-(4-iodophenyl)-8-methyl-2-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]octane
• IUPAC Traditional name: (1R,2S,3S,5S)-3-(4-iodophenyl)-8-methyl-2-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]octane
• Synonyms: RTI-229

Database IDs

• CAS Number: 160948-17-4
• PubChem SID: 162223612
• PubChem CID: 9910220
• Wikipedia Title: RTI-229

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.062437788
• LogD (pH = 7.4): 1.1631249
• Log P: 3.3404937
• Molar Refractivity: 102.2601 cm^3
• Polarizability: 39.82111 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Legal Status: Legal