1-[(5r,7r)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl]butane-1,2,3,4-tetrol

• ChemBase ID: 195506
• Molecular Formular: C14H26N2O4
• Molecular Mass: 286.36724
• Monoisotopic Mass: 286.18925732
• SMILES: C1(N2C[C@]3(CN1C[C@@](C2)(C3)C)C)C(C(C(O)CO)O)O
• Canonical SMILES: OCC(C(C(C1N2C[C@]3(CN1C[C@@](C2)(C3)C)C)O)O)O
• InChI: InChI=1S/C14H26N2O4/c1-13-4-14(2)7-15(5-13)12(16(6-13)8-14)11(20)10(19)9(18)3-17/h9-12,17-20H,3-8H2,1-2H3/t9?,10?,11?,12?,13-,14+
• InChIKey: YHVMNTQNLJRCTI-RLOIFVPSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5r,7r)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-2-yl]butane-1,2,3,4-tetrol
• IUPAC Traditional name: 1-[(5r,7r)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-2-yl]butane-1,2,3,4-tetrol

Database IDs

• PubChem SID: 164251416
• PubChem CID: 3155733

CALCULATED PROPERTIES

• Acid pKa: 12.6975975
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.8019205
• LogD (pH = 7.4): -1.2489682
• Log P: -1.2344894
• Molar Refractivity: 73.8328 cm^3
• Polarizability: 29.903141 Å^3
• Polar Surface Area: 87.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds