(1R,10S)-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6-triene

• ChemBase ID: 127646
• Molecular Formular: C16H21N
• Molecular Mass: 227.34464
• Monoisotopic Mass: 227.16739968
• SMILES: C1C[C@@]23CCCC[C@@]2(CCN3)c2ccccc12
• Canonical SMILES: c1ccc2c(c1)CC[C@@]13[C@]2(CCCC3)CCN1
• InChI: InChI=1S/C16H21N/c1-2-6-14-13(5-1)7-10-16-9-4-3-8-15(14,16)11-12-17-16/h1-2,5-6,17H,3-4,7-12H2/t15-,16+/m1/s1
• InChIKey: RKWPQIQYRNOTMT-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,10S)-17-azatetracyclo[8.4.3.0^1,^1^0.0^2,^7]heptadeca-2,4,6-triene
• IUPAC Traditional name: hasubanan
• Synonyms: Hasubanan

Database IDs

• CAS Number: 14510-67-9
• PubChem SID: 162221964
• PubChem CID: 6857499
• CHEBI ID: 35647
• Chemspider ID: 20152973
• Wikipedia Title: Hasubanan

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.17724986
• LogD (pH = 7.4): 0.27553084
• Log P: 3.4178627
• Molar Refractivity: 70.7409 cm^3
• Polarizability: 27.975403 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true