(5s,7s)-2-(2,2-dimethyloxan-4-yl)-5-ethyl-7-methyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase ID: 222171
• Molecular Formular: C18H30N2O2
• Molecular Mass: 306.443
• Monoisotopic Mass: 306.23072821
• SMILES: [C@]12(C(=O)[C@@]3(CN(C(N(C1)C3)C1CC(OCC1)(C)C)C2)CC)C
• Canonical SMILES: CC[C@]12CN3C[C@@](C2=O)(CN(C1)C3C1CCOC(C1)(C)C)C
• InChI: InChI=1S/C18H30N2O2/c1-5-18-11-19-9-17(4,15(18)21)10-20(12-18)14(19)13-6-7-22-16(2,3)8-13/h13-14H,5-12H2,1-4H3/t13?,14?,17-,18+
• InChIKey: FAIWTICMJBTPRQ-MLXTZYFGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5s,7s)-2-(2,2-dimethyloxan-4-yl)-5-ethyl-7-methyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• IUPAC Traditional name: (1S,5S,7R)-2-(2,2-dimethyloxan-4-yl)-5-ethyl-7-methyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one

Database IDs

• PubChem SID: 164278081
• PubChem CID: 42648031

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6680053
• LogD (pH = 7.4): 2.307608
• Log P: 2.6404247
• Molar Refractivity: 87.4047 cm^3
• Polarizability: 34.78384 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