propan-2-yl 2-[(1s,5s)-3,7-dimethyl-9-oxo-5-[2-oxo-2-(propan-2-yloxy)ethyl]-3,7-diazabicyclo[3.3.1]nonan-1-yl]acetate

• ChemBase ID: 187218
• Molecular Formular: C19H32N2O5
• Molecular Mass: 368.46778
• Monoisotopic Mass: 368.23112213
• SMILES: [C@]12(C(=O)[C@](CN(C2)C)(CN(C1)C)CC(=O)OC(C)C)CC(=O)OC(C)C
• Canonical SMILES: CC(OC(=O)C[C@]12CN(C)C[C@@](C2=O)(CN(C1)C)CC(=O)OC(C)C)C
• InChI: InChI=1S/C19H32N2O5/c1-13(2)25-15(22)7-18-9-20(5)11-19(17(18)24,12-21(6)10-18)8-16(23)26-14(3)4/h13-14H,7-12H2,1-6H3/t18-,19+
• InChIKey: NMJLENPWQKRQHH-KDURUIRLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-[(1s,5s)-3,7-dimethyl-9-oxo-5-[2-oxo-2-(propan-2-yloxy)ethyl]-3,7-diazabicyclo[3.3.1]nonan-1-yl]acetate
• IUPAC Traditional name: isopropyl 2-[(1R,5S)-5-(2-isopropoxy-2-oxoethyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonan-1-yl]acetate

Database IDs

• PubChem SID: 164243128
• PubChem CID: 1212787

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.7824241
• LogD (pH = 7.4): 0.8305153
• Log P: 1.1241231
• Molar Refractivity: 98.0352 cm^3
• Polarizability: 38.9562 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds