9-cyclopropyl-3,9-diazabicyclo[4.2.1]nonane

• ChemBase ID: 281655
• Molecular Formular: C10H18N2
• Molecular Mass: 166.26332
• Monoisotopic Mass: 166.14699859
• SMILES: N1(C2CC2)C2CCC1CNCC2
• Canonical SMILES: C1NCC2N(C(C1)CC2)C1CC1
• InChI: InChI=1S/C10H18N2/c1-2-8(1)12-9-3-4-10(12)7-11-6-5-9/h8-11H,1-7H2
• InChIKey: ZDEFDFFLYKLLSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-cyclopropyl-3,9-diazabicyclo[4.2.1]nonane
• IUPAC Traditional name: 9-cyclopropyl-3,9-diazabicyclo[4.2.1]nonane
• Synonyms: 9-cyclopropyl-3,9-diazabicyclo[4.2.1]nonane

Database IDs

• MDL Number: MFCD13196466
• PubChem SID: 180667186
• PubChem CID: 45792762

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -5.034845
• LogD (pH = 7.4): -3.2511954
• Log P: 0.70509696
• Molar Refractivity: 49.7015 cm^3
• Polarizability: 20.026846 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.78

Product Information

• Purity: 95%