(5s,7s)-2-(4-hydroxy-3-methoxyphenyl)-5,7-bis(propan-2-yl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase ID: 190131
• Molecular Formular: C21H30N2O3
• Molecular Mass: 358.4745
• Monoisotopic Mass: 358.22564283
• SMILES: [C@@]12(C(=O)[C@]3(CN(C(N(C1)C3)c1cc(c(cc1)O)OC)C2)C(C)C)C(C)C
• Canonical SMILES: COc1cc(ccc1O)C1N2C[C@@]3(CN1C[C@](C2)(C3=O)C(C)C)C(C)C
• InChI: InChI=1S/C21H30N2O3/c1-13(2)20-9-22-11-21(14(3)4,19(20)25)12-23(10-20)18(22)15-6-7-16(24)17(8-15)26-5/h6-8,13-14,18,24H,9-12H2,1-5H3/t18?,20-,21+
• InChIKey: MNXROEWIQVTYKV-VCSGRIEYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246041
• PubChem CID: 3761467

CALCULATED PROPERTIES

• Acid pKa: 9.907074
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1688976
• LogD (pH = 7.4): 3.891852
• Log P: 3.9176805
• Molar Refractivity: 101.7539 cm^3
• Polarizability: 40.165775 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds