2-(4-aminophenyl)-2,5,7-trimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase ID: 122530
• Molecular Formular: C17H23N3O
• Molecular Mass: 285.38402
• Monoisotopic Mass: 285.18411237
• SMILES: C12(C(=O)C3(CN(C(N(C1)C3)(c1ccc(N)cc1)C)C2)C)C
• Canonical SMILES: O=C1C2(C)CN3CC1(C)CN(C2)C3(C)c1ccc(cc1)N
• InChI: InChI=1S/C17H23N3O/c1-15-8-19-10-16(2,14(15)21)11-20(9-15)17(19,3)12-4-6-13(18)7-5-12/h4-7H,8-11,18H2,1-3H3
• InChIKey: QQWPUAXBSPZQCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-aminophenyl)-2,5,7-trimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• IUPAC Traditional name: 2-(4-aminophenyl)-2,5,7-trimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• Synonyms: (1R,3S,5r,7r)-2-(4-aminophenyl)-2,5,7-trimethyl-1,3-diazaadamantan-6-one

Database IDs

• PubChem SID: 162216883
• PubChem CID: 16394993

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2711501
• LogD (pH = 7.4): 2.2809246
• Log P: 2.3348782
• Molar Refractivity: 84.7328 cm^3
• Polarizability: 32.663643 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true