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

• ChemBase ID: 186112
• Molecular Formular: C17H24N2O3
• Molecular Mass: 304.38406
• Monoisotopic Mass: 304.17869264
• SMILES: [C@]12(C([C@@]3(CN(C(N(C1)C3)c1cc(c(cc1)O)OC)C2)C)O)C
• Canonical SMILES: COc1cc(ccc1O)C1N2C[C@@]3(CN1C[C@](C2)(C3O)C)C
• InChI: InChI=1S/C17H24N2O3/c1-16-7-18-9-17(2,15(16)21)10-19(8-16)14(18)11-4-5-12(20)13(6-11)22-3/h4-6,14-15,20-21H,7-10H2,1-3H3/t14?,15?,16-,17+
• InChIKey: ZYHQPBNJBSJKKD-UCUFBTAOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242022
• PubChem CID: 838940

CALCULATED PROPERTIES

• Acid pKa: 9.906974
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3156551
• LogD (pH = 7.4): 1.5300323
• Log P: 1.5349503
• Molar Refractivity: 84.0712 cm^3
• Polarizability: 33.348034 Å^3
• Polar Surface Area: 56.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds