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

• ChemBase ID: 191960
• Molecular Formular: C19H34N2O6
• Molecular Mass: 386.48306
• Monoisotopic Mass: 386.24168682
• SMILES: [C@@]12(C(=O)C3(CN(C(N(C3)C2)C(C(C(C(O)CO)O)O)O)C1)CCC)CCC
• Canonical SMILES: CCCC12CN3C[C@@](C2=O)(CN(C1)C3C(C(C(C(CO)O)O)O)O)CCC
• InChI: InChI=1S/C19H34N2O6/c1-3-5-18-8-20-10-19(6-4-2,17(18)27)11-21(9-18)16(20)15(26)14(25)13(24)12(23)7-22/h12-16,22-26H,3-11H2,1-2H3/t12?,13?,14?,15?,16?,18-,19?
• InChIKey: NVVUTFHBWBIRLZ-JPBCRIDPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247870
• PubChem CID: 3349820

CALCULATED PROPERTIES

• Acid pKa: 12.5420265
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -0.8078113
• LogD (pH = 7.4): -0.25630715
• Log P: -0.24189875
• Molar Refractivity: 98.9443 cm^3
• Polarizability: 39.83649 Å^3
• Polar Surface Area: 124.7 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds