(1S,13R)-14,14-dimethyl-10-azatetracyclo[11.1.1.02,11.04,9]pentadeca-2(11),3,9-triene

• ChemBase ID: 208139
• Molecular Formular: C16H21N
• Molecular Mass: 227.34464
• Monoisotopic Mass: 227.16739968
• SMILES: [C@@H]12c3c(nc4c(c3)CCCC4)C[C@H](C1(C)C)C2
• Canonical SMILES: CC1(C)[C@H]2Cc3c([C@H]1C2)cc1c(n3)CCCC1
• InChI: InChI=1S/C16H21N/c1-16(2)11-8-13(16)12-7-10-5-3-4-6-14(10)17-15(12)9-11/h7,11,13H,3-6,8-9H2,1-2H3/t11?,13-/m1/s1
• InChIKey: IAHRSKMTMHIOBC-GLGOKHISSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,13R)-14,14-dimethyl-10-azatetracyclo[11.1.1.0^2,^1^1.0^4,^9]pentadeca-2(11),3,9-triene
• IUPAC Traditional name: (1S,13R)-14,14-dimethyl-10-azatetracyclo[11.1.1.0^2,^1^1.0^4,^9]pentadeca-2(11),3,9-triene

Database IDs

• PubChem SID: 164264049
• PubChem CID: 21174041

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.546586
• LogD (pH = 7.4): 3.5900087
• Log P: 3.6607234
• Molar Refractivity: 69.7356 cm^3
• Polarizability: 27.210224 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