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

• ChemBase ID: 194048
• Molecular Formular: C17H30N2O6
• Molecular Mass: 358.4299
• Monoisotopic Mass: 358.21038669
• SMILES: [C@@]12(C(=O)[C@]3(CN(C(N(C1)C3)C(C(C(C(O)CO)O)O)O)C2)CCC)C
• Canonical SMILES: CCC[C@]12CN3C[C@@](C2=O)(CN(C1)C3C(C(C(C(CO)O)O)O)O)C
• InChI: InChI=1S/C17H30N2O6/c1-3-4-17-8-18-6-16(2,15(17)25)7-19(9-17)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: XZFAHZOLLZVOOP-JQJYDPOOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249958
• PubChem CID: 3811228

CALCULATED PROPERTIES

• Acid pKa: 12.5420265
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -1.5177482
• LogD (pH = 7.4): -1.1388192
• 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

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