3-{4-benzyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-12-yl}-1-azabicyclo[2.2.2]octan-3-ol

• ChemBase ID: 200359
• Molecular Formular: C28H33N3O
• Molecular Mass: 427.58112
• Monoisotopic Mass: 427.26236269
• SMILES: n12c3c(c4c1ccc(C1(CN5CC[C@@H]1CC5)O)c4)CCCC3N(CC2)Cc1ccccc1
• Canonical SMILES: OC1(CN2CC[C@H]1CC2)c1ccc2c(c1)c1CCCC3c1n2CCN3Cc1ccccc1
• InChI: InChI=1S/C28H33N3O/c32-28(19-29-13-11-21(28)12-14-29)22-9-10-25-24(17-22)23-7-4-8-26-27(23)31(25)16-15-30(26)18-20-5-2-1-3-6-20/h1-3,5-6,9-10,17,21,26,32H,4,7-8,11-16,18-19H2
• InChIKey: LBWDAHMLEQZIJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-benzyl-1,4-diazatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^5]hexadeca-9(16),10,12,14-tetraen-12-yl}-1-azabicyclo[2.2.2]octan-3-ol
• IUPAC Traditional name: (1s,4s)-3-{4-benzyl-1,4-diazatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^5]hexadeca-9(16),10,12,14-tetraen-12-yl}-1-azabicyclo[2.2.2]octan-3-ol

Database IDs

• PubChem SID: 164256269
• PubChem CID: 3795968

CALCULATED PROPERTIES

• Acid pKa: 13.45087
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2596011
• LogD (pH = 7.4): 2.8145928
• Log P: 4.2308908
• Molar Refractivity: 129.9626 cm^3
• Polarizability: 51.5724 Å^3
• Polar Surface Area: 31.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds