(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene

• ChemBase ID: 119451
• Molecular Formular: C15H24N2
• Molecular Mass: 232.36446
• Monoisotopic Mass: 232.19394878
• SMILES: N12C[C@H]3[C@H]4C(=C[C@@H]([C@H]1CCCC2)C3)CCCN4
• Canonical SMILES: C1CC[C@H]2N(C1)C[C@@H]1C[C@H]2C=C2[C@H]1NCCC2
• InChI: InChI=1S/C15H24N2/c1-2-7-17-10-13-9-12(14(17)5-1)8-11-4-3-6-16-15(11)13/h8,12-16H,1-7,9-10H2/t12?,13?,14-,15-/m1/s1
• InChIKey: SKOLRLSBMUGVOY-NEXFUWMNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.0^2,^7.0^1^0,^1^5]heptadec-7-ene
• IUPAC Traditional name: (1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.0^2,^7.0^1^0,^1^5]heptadec-7-ene
• Synonyms: (6R,6aR,13R,13aS)-2,3,4,6,6a,7,8,9,10,12,13,13a-dodecahydro-1H-6,13-methanodipyrido[1,2-a:3',2'-e]azocine

Database IDs

• PubChem SID: 162107600
• PubChem CID: 442937

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.5192847
• LogD (pH = 7.4): -1.1672416
• Log P: 1.6503769
• Molar Refractivity: 71.8011 cm^3
• Polarizability: 28.28272 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

InterBioScreen - BB_NC-1014

Isomers