1-{3,9-diazaspiro[5.6]dodecan-9-yl}-2-(2-phenyl-1H-imidazol-1-yl)ethan-1-one

• ChemBase ID: 351405
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: n1(c(ncc1)c1ccccc1)CC(=O)N1CCC2(CCC1)CCNCC2
• Canonical SMILES: O=C(N1CCCC2(CC1)CCNCC2)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C21H28N4O/c26-19(17-25-16-13-23-20(25)18-5-2-1-3-6-18)24-14-4-7-21(10-15-24)8-11-22-12-9-21/h1-3,5-6,13,16,22H,4,7-12,14-15,17H2
• InChIKey: BYLWPOVTVUNFMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3,9-diazaspiro[5.6]dodecan-9-yl}-2-(2-phenyl-1H-imidazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-{3,9-diazaspiro[5.6]dodecan-9-yl}-2-(2-phenylimidazol-1-yl)ethanone
• Synonyms: 9-[(2-phenyl-1H-imidazol-1-yl)acetyl]-3,9-diazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8296309
• LogD (pH = 7.4): -0.8128019
• Log P: 1.9636717
• Molar Refractivity: 113.7082 cm^3
• Polarizability: 40.795273 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.34
• LOG S: -3.77
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 3