(2R,3R)-2-(3,4-dichlorophenyl)-3-[(propan-2-yl)amino]bicyclo[2.2.2]octan-2-ol

• ChemBase ID: 126596
• Molecular Formular: C17H23Cl2NO
• Molecular Mass: 328.27662
• Monoisotopic Mass: 327.11566972
• SMILES: Clc1ccc(cc1Cl)[C@@]1(O)[C@H](NC(C)C)C2CCC1CC2
• Canonical SMILES: CC(N[C@@H]1C2CCC([C@@]1(O)c1ccc(c(c1)Cl)Cl)CC2)C
• InChI: InChI=1S/C17H23Cl2NO/c1-10(2)20-16-11-3-5-12(6-4-11)17(16,21)13-7-8-14(18)15(19)9-13/h7-12,16,20-21H,3-6H2,1-2H3/t11?,12?,16-,17-/m1/s1
• InChIKey: MQILJMOEUMZBHK-FIMMUYGNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-2-(3,4-dichlorophenyl)-3-[(propan-2-yl)amino]bicyclo[2.2.2]octan-2-ol
• IUPAC Traditional name: cilobamine
• Synonyms: Cilobamine

Database IDs

• CAS Number: 69429-84-1
• PubChem SID: 162220926
• PubChem CID: 299379; 10381819
• Chemspider ID: 8557262
• Unique Ingredient Identifier: 067U1T4S30
• Wikipedia Title: Cilobamine

CALCULATED PROPERTIES

• Acid pKa: 13.2719555
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2081939
• LogD (pH = 7.4): 1.9071938
• Log P: 4.4274225
• Molar Refractivity: 87.4893 cm^3
• Polarizability: 35.029133 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true