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

• ChemBase ID: 189431
• Molecular Formular: C18H32N2O5
• Molecular Mass: 356.45708
• Monoisotopic Mass: 356.23112213
• SMILES: [C@@]12(C(=O)[C@@]3(CN(C(N(C3)C2)C(C(C(O)CO)O)O)C1)C(C)C)C(C)C
• Canonical SMILES: OCC(C(C(C1N2C[C@]3(CN1C[C@@](C2)(C3=O)C(C)C)C(C)C)O)O)O
• InChI: InChI=1S/C18H32N2O5/c1-10(2)17-6-19-8-18(11(3)4,16(17)25)9-20(7-17)15(19)14(24)13(23)12(22)5-21/h10-15,21-24H,5-9H2,1-4H3/t12?,13?,14?,15?,17-,18+
• InChIKey: AAPGTVLJFQIDHP-DFUKGNEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5s,7s)-5,7-bis(propan-2-yl)-2-(1,2,3,4-tetrahydroxybutyl)-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• IUPAC Traditional name: (5s,7s)-5,7-diisopropyl-2-(1,2,3,4-tetrahydroxybutyl)-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one

Database IDs

• PubChem SID: 164245341
• PubChem CID: 2888755

CALCULATED PROPERTIES

• Acid pKa: 12.697575
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -0.7706658
• LogD (pH = 7.4): 0.04183656
• Log P: 0.073337056
• Molar Refractivity: 92.877 cm^3
• Polarizability: 37.347496 Å^3
• Polar Surface Area: 104.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds