ethyl 2-[(5s,7s)-2-(2-ethoxy-2-oxoethyl)-5,7-dimethyl-6-oxo-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl]acetate

• ChemBase ID: 183263
• Molecular Formular: C18H28N2O5
• Molecular Mass: 352.42532
• Monoisotopic Mass: 352.19982201
• SMILES: C1(N2C[C@]3(C(=O)[C@](CN1C3)(C2)C)C)(CC(=O)OCC)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC1(CC(=O)OCC)N2C[C@@]3(CN1C[C@](C2)(C3=O)C)C
• InChI: InChI=1S/C18H28N2O5/c1-5-24-13(21)7-18(8-14(22)25-6-2)19-9-16(3)10-20(18)12-17(4,11-19)15(16)23/h5-12H2,1-4H3/t16-,17+
• InChIKey: HTNBHBQKNGPBRB-CALCHBBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(5s,7s)-2-(2-ethoxy-2-oxoethyl)-5,7-dimethyl-6-oxo-1,3-diazatricyclo[3.3.1.1^3,^7]decan-2-yl]acetate
• IUPAC Traditional name: ethyl 2-[(1r,5R,7S)-2-(2-ethoxy-2-oxoethyl)-5,7-dimethyl-6-oxo-1,3-diazatricyclo[3.3.1.1^3,^7]decan-2-yl]acetate

Database IDs

• PubChem SID: 164239173
• PubChem CID: 1097622

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4704577
• LogD (pH = 7.4): 1.8530769
• Log P: 1.8609715
• Molar Refractivity: 91.109 cm^3
• Polarizability: 36.404823 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