(1S,4R)-1,7,7-trimethyl-2-azabicyclo[2.2.1]heptane

• ChemBase ID: 2148
• Molecular Formular: C9H17N
• Molecular Mass: 139.23798
• Monoisotopic Mass: 139.13609955
• SMILES: CC1(C)[C@H]2CC[C@]1(C)NC2
• Canonical SMILES: CC1(C)[C@H]2CC[C@]1(C)NC2
• InChI: InChI=1S/C9H17N/c1-8(2)7-4-5-9(8,3)10-6-7/h7,10H,4-6H2,1-3H3/t7-,9-/m0/s1
• InChIKey: OLTRGBMOWPXXIG-CBAPKCEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4R)-1,7,7-trimethyl-2-azabicyclo[2.2.1]heptane
• IUPAC Traditional name: @(1r,4s)-2-azabornane
• Synonyms: (1r,4s)-2-Azabornane

Database IDs

• PubChem SID: 160965602; 46509082
• PubChem CID: 46936374

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.6087174
• LogD (pH = 7.4): -1.5328047
• Log P: 1.6322451
• Molar Refractivity: 42.7535 cm^3
• Polarizability: 17.397926 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.06
• LOG S: -1.5
• Solubility (Water): 4.38e+00 g/l

DETAILS

DrugBank - DB02409

Drug information: experimental