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

• ChemBase ID: 220104
• Molecular Formular: C18H24N2O2
• Molecular Mass: 300.39536
• Monoisotopic Mass: 300.18377802
• SMILES: [C@]12(C(=O)[C@@]3(CN(C(N(C1)C3)(c1ccc(cc1)OC)C)C2)C)C
• Canonical SMILES: COc1ccc(cc1)C1(C)N2C[C@@]3(CN1C[C@](C2)(C3=O)C)C
• InChI: InChI=1S/C18H24N2O2/c1-16-9-19-11-17(2,15(16)21)12-20(10-16)18(19,3)13-5-7-14(22-4)8-6-13/h5-8H,9-12H2,1-4H3/t16-,17+,18?
• InChIKey: HVLSMKFAQRAKPZ-JWTNVVGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276014
• PubChem CID: 17571956

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3340614
• LogD (pH = 7.4): 2.9863617
• Log P: 3.0061328
• Molar Refractivity: 86.4956 cm^3
• Polarizability: 34.037064 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds