2-(3-aminophenyl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase ID: 122342
• Molecular Formular: C16H21N3O
• Molecular Mass: 271.35744
• Monoisotopic Mass: 271.16846231
• SMILES: C12(C(=O)C3(CN(C(N(C3)C1)c1cc(N)ccc1)C2)C)C
• Canonical SMILES: Nc1cccc(c1)C1N2CC3(CN1CC(C2)(C3=O)C)C
• InChI: InChI=1S/C16H21N3O/c1-15-7-18-9-16(2,14(15)20)10-19(8-15)13(18)11-4-3-5-12(17)6-11/h3-6,13H,7-10,17H2,1-2H3
• InChIKey: JKNBPTOSZHTZHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-aminophenyl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• IUPAC Traditional name: 2-(3-aminophenyl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• Synonyms: (1R,3S,5r,7r)-2-(3-aminophenyl)-5,7-dimethyl-1,3-diazaadamantan-6-one

Database IDs

• PubChem SID: 162216695
• PubChem CID: 4441156

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2159951
• LogD (pH = 7.4): 2.053153
• Log P: 2.0868156
• Molar Refractivity: 79.711 cm^3
• Polarizability: 30.820465 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true