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

• ChemBase ID: 182194
• Molecular Formular: C17H24N2O2
• Molecular Mass: 288.38466
• Monoisotopic Mass: 288.18377802
• SMILES: [C@]12(C([C@@]3(CN(C(N(C1)C3)c1ccc(cc1)OC)C2)C)O)C
• Canonical SMILES: COc1ccc(cc1)C1N2C[C@@]3(CN1C[C@](C2)(C3O)C)C
• InChI: InChI=1S/C17H24N2O2/c1-16-8-18-10-17(2,15(16)20)11-19(9-16)14(18)12-4-6-13(21-3)7-5-12/h4-7,14-15,20H,8-11H2,1-3H3/t14?,15?,16-,17+
• InChIKey: STSCWJAVTYSXLT-UCUFBTAOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238104
• PubChem CID: 781140

CALCULATED PROPERTIES

• Acid pKa: 14.169678
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4009609
• LogD (pH = 7.4): 1.8291113
• Log P: 1.8385156
• Molar Refractivity: 82.0903 cm^3
• Polarizability: 32.74227 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds