(5s,7s)-2-(4-bromophenyl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-ol

• ChemBase ID: 185591
• Molecular Formular: C16H21BrN2O
• Molecular Mass: 337.25474
• Monoisotopic Mass: 336.0837253
• SMILES: [C@]12(C([C@@]3(CN(C(N(C1)C3)c1ccc(cc1)Br)C2)C)O)C
• Canonical SMILES: OC1[C@]2(C)CN3C[C@@]1(C)CN(C2)C3c1ccc(cc1)Br
• InChI: InChI=1S/C16H21BrN2O/c1-15-7-18-9-16(2,14(15)20)10-19(8-15)13(18)11-3-5-12(17)6-4-11/h3-6,13-14,20H,7-10H2,1-2H3/t13?,14?,15-,16+
• InChIKey: OGNMPSHKRFKHDZ-STONLHKKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5s,7s)-2-(4-bromophenyl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-ol
• IUPAC Traditional name: (1r,5R,7S)-2-(4-bromophenyl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-ol

Database IDs

• PubChem SID: 164241501
• PubChem CID: 839002

CALCULATED PROPERTIES

• Acid pKa: 14.169678
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7236648
• LogD (pH = 7.4): 2.7643948
• Log P: 2.7649395
• Molar Refractivity: 83.2499 cm^3
• Polarizability: 32.934723 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds