10-(propan-2-yl)-3,10-diazabicyclo[4.3.1]decan-4-one

• ChemBase ID: 281638
• Molecular Formular: C11H20N2O
• Molecular Mass: 196.2893
• Monoisotopic Mass: 196.15756327
• SMILES: N1(C2CC(=O)NCC1CCC2)C(C)C
• Canonical SMILES: O=C1NCC2N(C(C1)CCC2)C(C)C
• InChI: InChI=1S/C11H20N2O/c1-8(2)13-9-4-3-5-10(13)7-12-11(14)6-9/h8-10H,3-7H2,1-2H3,(H,12,14)
• InChIKey: VRMYGRXMQUNBLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-(propan-2-yl)-3,10-diazabicyclo[4.3.1]decan-4-one
• IUPAC Traditional name: 10-isopropyl-3,10-diazabicyclo[4.3.1]decan-4-one
• Synonyms: 10-(propan-2-yl)-3,10-diazabicyclo[4.3.1]decan-4-one

Database IDs

• MDL Number: MFCD13196449
• PubChem SID: 180667169
• PubChem CID: 45792746

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 14.945307
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1774242
• LogD (pH = 7.4): -0.49342832
• Log P: 0.89365727
• Molar Refractivity: 56.1718 cm^3
• Polarizability: 22.265976 Å^3
• Polar Surface Area: 32.34 Å^2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.311

Product Information

• Purity: 95%