5,7-diethyl-2-(1,2,3,4,5-pentahydroxypentyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase ID: 192074
• Molecular Formular: C17H30N2O6
• Molecular Mass: 358.4299
• Monoisotopic Mass: 358.21038669
• SMILES: [C@@]12(C(=O)C3(CN(C(N(C3)C2)C(C(C(C(O)CO)O)O)O)C1)CC)CC
• Canonical SMILES: OCC(C(C(C(C1N2C[C@@]3(CN1CC(C2)(C3=O)CC)CC)O)O)O)O
• InChI: InChI=1S/C17H30N2O6/c1-3-16-6-18-8-17(4-2,15(16)25)9-19(7-16)14(18)13(24)12(23)11(22)10(21)5-20/h10-14,20-24H,3-9H2,1-2H3/t10?,11?,12?,13?,14?,16-,17?
• InChIKey: AQRKTEPLGLVFHX-KJCBIMOQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-diethyl-2-(1,2,3,4,5-pentahydroxypentyl)-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• IUPAC Traditional name: (1r,5r)-5,7-diethyl-2-(1,2,3,4,5-pentahydroxypentyl)-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one

Database IDs

• PubChem SID: 164247984
• PubChem CID: 4586118

CALCULATED PROPERTIES

• Acid pKa: 12.5420265
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -1.6129985
• LogD (pH = 7.4): -1.1420139
• Log P: -1.131036
• Molar Refractivity: 89.7423 cm^3
• Polarizability: 36.177414 Å^3
• Polar Surface Area: 124.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds