(5s,7s)-2-(2H-1,3-benzodioxol-5-yl)-5,7-dipropyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-ol

• ChemBase ID: 208693
• Molecular Formular: C21H30N2O3
• Molecular Mass: 358.4745
• Monoisotopic Mass: 358.22564283
• SMILES: [C@]12(C([C@@]3(CN(C(N(C3)C1)c1cc3c(OCO3)cc1)C2)CCC)O)CCC
• Canonical SMILES: CCC[C@]12CN3C[C@@](C2O)(CN(C1)C3c1ccc2c(c1)OCO2)CCC
• InChI: InChI=1S/C21H30N2O3/c1-3-7-20-10-22-12-21(8-4-2,19(20)24)13-23(11-20)18(22)15-5-6-16-17(9-15)26-14-25-16/h5-6,9,18-19,24H,3-4,7-8,10-14H2,1-2H3/t18?,19?,20-,21+
• InChIKey: KABNZATUVCFVAM-ZAYGCWILSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5s,7s)-2-(2H-1,3-benzodioxol-5-yl)-5,7-dipropyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-ol
• IUPAC Traditional name: (1r,5S,7R)-2-(2H-1,3-benzodioxol-5-yl)-5,7-dipropyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-ol

Database IDs

• PubChem SID: 164264603
• PubChem CID: 1785033

CALCULATED PROPERTIES

• Acid pKa: 14.15273
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.943426
• LogD (pH = 7.4): 3.387718
• Log P: 3.397695
• Molar Refractivity: 99.798 cm^3
• Polarizability: 40.052616 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds