3-{1-[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]piperidin-2-yl}pyridine

• ChemBase ID: 186165
• Molecular Formular: C22H30N2O6
• Molecular Mass: 418.4834
• Monoisotopic Mass: 418.21038669
• SMILES: [C@H]1([C@H]2[C@@H]([C@@H]3[C@H](O1)OC(O3)(C)C)OC(O2)(C)C)C(=O)N1C(c2cnccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1cccnc1)[C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C
• InChI: InChI=1S/C22H30N2O6/c1-21(2)27-15-16(28-21)18-20(30-22(3,4)29-18)26-17(15)19(25)24-11-6-5-9-14(24)13-8-7-10-23-12-13/h7-8,10,12,14-18,20H,5-6,9,11H2,1-4H3/t14?,15-,16+,17+,18-,20-/m1/s1
• InChIKey: JSEMXVOQOIOVDZ-DIYQFOGESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecane-8-carbonyl]piperidin-2-yl}pyridine
• IUPAC Traditional name: 3-{1-[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecane-8-carbonyl]piperidin-2-yl}pyridine

Database IDs

• PubChem SID: 164242075
• PubChem CID: 16396493

CALCULATED PROPERTIES

• Acid pKa: 14.613721
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.7813324
• LogD (pH = 7.4): 1.8489748
• Log P: 1.8499279
• Molar Refractivity: 106.0883 cm^3
• Polarizability: 42.564697 Å^3
• Polar Surface Area: 79.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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