5-methyl-7-propyl-2-(1,2,3,4-tetrahydroxybutyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase ID: 194277
• Molecular Formular: C16H28N2O5
• Molecular Mass: 328.40392
• Monoisotopic Mass: 328.19982201
• SMILES: [C@]12(C(=O)C3(CN(C(N(C1)C3)C(C(C(O)CO)O)O)C2)CCC)C
• Canonical SMILES: CCCC12CN3C[C@@](C2=O)(CN(C1)C3C(C(C(CO)O)O)O)C
• InChI: InChI=1S/C16H28N2O5/c1-3-4-16-8-17-6-15(2,14(16)23)7-18(9-16)13(17)12(22)11(21)10(20)5-19/h10-13,19-22H,3-9H2,1-2H3/t10?,11?,12?,13?,15-,16?
• InChIKey: WQUOQNOTWALCDH-QTHCXFGFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250187
• PubChem CID: 3569154

CALCULATED PROPERTIES

• Acid pKa: 12.697574
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -0.92304534
• LogD (pH = 7.4): -0.50960016
• Log P: -0.5007011
• Molar Refractivity: 83.7798 cm^3
• Polarizability: 33.68379 Å^3
• Polar Surface Area: 104.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds