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

• ChemBase ID: 210724
• Molecular Formular: C19H26N2O3
• Molecular Mass: 330.42134
• Monoisotopic Mass: 330.1943427
• SMILES: [C@]12(C([C@@]3(CN(C(N(C3)C1)c1cc3c(OCO3)cc1)C2)CC)O)CC
• Canonical SMILES: CC[C@]12CN3C[C@@](C2O)(CN(C1)C3c1ccc2c(c1)OCO2)CC
• InChI: InChI=1S/C19H26N2O3/c1-3-18-8-20-10-19(4-2,17(18)22)11-21(9-18)16(20)13-5-6-14-15(7-13)24-12-23-14/h5-7,16-17,22H,3-4,8-12H2,1-2H3/t16?,17?,18-,19+
• InChIKey: UUCKANWOCYNRKH-YHFFBGSDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266634
• PubChem CID: 1793856

CALCULATED PROPERTIES

• Acid pKa: 14.153653
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.123181
• LogD (pH = 7.4): 2.500816
• Log P: 2.5085576
• Molar Refractivity: 90.596 cm^3
• Polarizability: 36.370434 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