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

• ChemBase ID: 208910
• 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)C(C)C)O)C(C)C
• Canonical SMILES: CC([C@]12CN3C[C@@](C2O)(CN(C1)C3c1ccc2c(c1)OCO2)C(C)C)C
• InChI: InChI=1S/C21H30N2O3/c1-13(2)20-8-22-10-21(14(3)4,19(20)24)11-23(9-20)18(22)15-5-6-16-17(7-15)26-12-25-16/h5-7,13-14,18-19,24H,8-12H2,1-4H3/t18?,19?,20-,21+
• InChIKey: BDGUIEGBNPFFHZ-ZAYGCWILSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5s,7s)-2-(2H-1,3-benzodioxol-5-yl)-5,7-bis(propan-2-yl)-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-diisopropyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-ol

Database IDs

• PubChem SID: 164264820
• PubChem CID: 1807856

CALCULATED PROPERTIES

• Acid pKa: 14.137602
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4138317
• LogD (pH = 7.4): 3.0630162
• Log P: 3.0825958
• Molar Refractivity: 99.6932 cm^3
• Polarizability: 40.052616 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds