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

• ChemBase ID: 193450
• Molecular Formular: C14H24N2O5
• Molecular Mass: 300.35076
• Monoisotopic Mass: 300.16852188
• SMILES: [C@]12(C(=O)[C@]3(CN(C(N(C3)C2)C(C(C(O)CO)O)O)C1)C)C
• Canonical SMILES: OCC(C(C(C1N2C[C@]3(CN1C[C@@](C2)(C3=O)C)C)O)O)O
• InChI: InChI=1S/C14H24N2O5/c1-13-4-15-6-14(2,12(13)21)7-16(5-13)11(15)10(20)9(19)8(18)3-17/h8-11,17-20H,3-7H2,1-2H3/t8?,9?,10?,11?,13-,14+
• InChIKey: XYMHZKLJMGSBGX-UHPCZEEKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249360
• PubChem CID: 2836686

CALCULATED PROPERTIES

• Acid pKa: 12.697574
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -1.6786194
• LogD (pH = 7.4): -1.3949729
• Log P: -1.3898385
• Molar Refractivity: 74.5778 cm^3
• Polarizability: 30.026083 Å^3
• Polar Surface Area: 104.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds