(1R,12R)-13,13-dimethyl-9-azatetracyclo[10.1.1.02,10.04,8]tetradeca-2(10),3,8-triene

• ChemBase ID: 208350
• Molecular Formular: C15H19N
• Molecular Mass: 213.31806
• Monoisotopic Mass: 213.15174961
• SMILES: [C@H]12c3c(nc4c(c3)CCC4)C[C@H](C1(C)C)C2
• Canonical SMILES: CC1(C)[C@H]2Cc3c([C@@H]1C2)cc1c(n3)CCC1
• InChI: InChI=1S/C15H19N/c1-15(2)10-7-12(15)11-6-9-4-3-5-13(9)16-14(11)8-10/h6,10,12H,3-5,7-8H2,1-2H3
• InChIKey: MQOHZPCVKKMZNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,12R)-13,13-dimethyl-9-azatetracyclo[10.1.1.0^2,^1^0.0^4,^8]tetradeca-2(10),3,8-triene
• IUPAC Traditional name: (1R,12R)-13,13-dimethyl-9-azatetracyclo[10.1.1.0^2,^1^0.0^4,^8]tetradeca-2(10),3,8-triene

Database IDs

• PubChem SID: 164264260
• PubChem CID: 1783588

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.10586
• LogD (pH = 7.4): 3.1461682
• Log P: 3.2161548
• Molar Refractivity: 65.1346 cm^3
• Polarizability: 25.364395 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds