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

• ChemBase ID: 188631
• Molecular Formular: C16H28N2O5
• Molecular Mass: 328.40392
• Monoisotopic Mass: 328.19982201
• SMILES: [C@@]12(C(=O)[C@@]3(CN(C(N(C3)C2)C(C(C(O)CO)O)O)C1)CC)CC
• Canonical SMILES: OCC(C(C(C1N2C[C@]3(CN1C[C@@](C2)(C3=O)CC)CC)O)O)O
• InChI: InChI=1S/C16H28N2O5/c1-3-15-6-17-8-16(4-2,14(15)23)9-18(7-15)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: DDFSYXNAYCTMRJ-MGXKEQJRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244541
• PubChem CID: 3739645

CALCULATED PROPERTIES

• Acid pKa: 12.697574
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -1.0249828
• LogD (pH = 7.4): -0.5133291
• 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

• Classification: Derivatives & analogs of Natural Compounds