10-(cyclopropylmethyl)-3,10-diazabicyclo[4.3.1]decan-4-one

• ChemBase ID: 281641
• Molecular Formular: C12H20N2O
• Molecular Mass: 208.3
• Monoisotopic Mass: 208.15756327
• SMILES: N1(C2CC(=O)NCC1CCC2)CC1CC1
• Canonical SMILES: O=C1NCC2N(C(C1)CCC2)CC1CC1
• InChI: InChI=1S/C12H20N2O/c15-12-6-10-2-1-3-11(7-13-12)14(10)8-9-4-5-9/h9-11H,1-8H2,(H,13,15)
• InChIKey: UTQOWWMBSNDSOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-(cyclopropylmethyl)-3,10-diazabicyclo[4.3.1]decan-4-one
• IUPAC Traditional name: 10-(cyclopropylmethyl)-3,10-diazabicyclo[4.3.1]decan-4-one
• Synonyms: 10-(cyclopropylmethyl)-3,10-diazabicyclo[4.3.1]decan-4-one

Database IDs

• MDL Number: MFCD13196452
• PubChem SID: 180667172
• PubChem CID: 45792749

CALCULATED PROPERTIES

• Acid pKa: 14.826736
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.156424
• LogD (pH = 7.4): -0.46553037
• Log P: 0.90085155
• Molar Refractivity: 58.9464 cm^3
• Polarizability: 23.379332 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.327

Product Information

• Purity: 95%