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

• ChemBase ID: 199477
• Molecular Formular: C17H30N2O5
• Molecular Mass: 342.4305
• Monoisotopic Mass: 342.21547207
• SMILES: [C@@]12(C(=O)[C@@]3(CN(C(N(C2)C3)C(C(C(O)CO)O)O)C1)CCCC)C
• Canonical SMILES: CCCC[C@]12CN3C[C@@](C2=O)(CN(C1)C3C(C(C(CO)O)O)O)C
• InChI: InChI=1S/C17H30N2O5/c1-3-4-5-17-9-18-7-16(2,15(17)24)8-19(10-17)14(18)13(23)12(22)11(21)6-20/h11-14,20-23H,3-10H2,1-2H3/t11?,12?,13?,14?,16-,17+
• InChIKey: LIIQHDIBQVFXHJ-UMXUKVQPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255387
• PubChem CID: 3717402

CALCULATED PROPERTIES

• Acid pKa: 12.697574
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -0.44284597
• LogD (pH = 7.4): -0.06391477
• Log P: -0.056132473
• Molar Refractivity: 88.3808 cm^3
• Polarizability: 35.51499 Å^3
• Polar Surface Area: 104.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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