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

• ChemBase ID: 186022
• Molecular Formular: C21H32N2O7
• Molecular Mass: 424.48798
• Monoisotopic Mass: 424.22095137
• SMILES: [C@@]12(C(=O)[C@](CN(C1)C(=O)C)(CN(C2)C(=O)C)CC(=O)OC(C)C)CC(=O)OC(C)C
• Canonical SMILES: CC(OC(=O)C[C@]12CN(C[C@@](C2=O)(CN(C1)C(=O)C)CC(=O)OC(C)C)C(=O)C)C
• InChI: InChI=1S/C21H32N2O7/c1-13(2)29-17(26)7-20-9-22(15(5)24)11-21(19(20)28,8-18(27)30-14(3)4)12-23(10-20)16(6)25/h13-14H,7-12H2,1-6H3/t20-,21+
• InChIKey: WLSOWIWTQQOCLG-OYRHEFFESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-[(1s,5s)-3,7-diacetyl-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)-3,7-diacetyl-5-(2-isopropoxy-2-oxoethyl)-9-oxo-3,7-diazabicyclo[3.3.1]nonan-1-yl]acetate

Database IDs

• PubChem SID: 164241932
• PubChem CID: 647941

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.42209777
• LogD (pH = 7.4): -0.42208833
• Log P: -0.4220882
• Molar Refractivity: 106.5776 cm^3
• Polarizability: 42.109055 Å^3
• Polar Surface Area: 110.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds