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

• ChemBase ID: 191430
• Molecular Formular: C19H34N2O6
• Molecular Mass: 386.48306
• Monoisotopic Mass: 386.24168682
• SMILES: [C@]12(C(=O)C3(CN(C(N(C1)C3)C(C(C(C(O)CO)O)O)O)C2)C(C)C)C(C)C
• Canonical SMILES: OCC(C(C(C(C1N2C[C@@]3(CN1CC(C2)(C3=O)C(C)C)C(C)C)O)O)O)O
• InChI: InChI=1S/C19H34N2O6/c1-10(2)18-6-20-8-19(11(3)4,17(18)27)9-21(7-18)16(20)15(26)14(25)13(24)12(23)5-22/h10-16,22-26H,5-9H2,1-4H3/t12?,13?,14?,15?,16?,18-,19?
• InChIKey: WOPHSSJTAPPKNL-JPBCRIDPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247340
• PubChem CID: 3719101

CALCULATED PROPERTIES

• Acid pKa: 12.5420265
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -1.3547615
• LogD (pH = 7.4): -0.5849048
• Log P: -0.5569979
• Molar Refractivity: 98.8395 cm^3
• Polarizability: 39.83649 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