11-[2-(1H-imidazol-2-yl)benzoyl]-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

• ChemBase ID: 846582
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: C(=O)(N1CC2(N(CCC1)C)CCN(CC2)C)c1c(c2ncc[nH]2)cccc1
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)C(=O)c1ccccc1c1ncc[nH]1
• InChI: InChI=1S/C21H29N5O/c1-24-14-8-21(9-15-24)16-26(13-5-12-25(21)2)20(27)18-7-4-3-6-17(18)19-22-10-11-23-19/h3-4,6-7,10-11H,5,8-9,12-16H2,1-2H3,(H,22,23)
• InChIKey: VHJFCIRKRPDSLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-[2-(1H-imidazol-2-yl)benzoyl]-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• IUPAC Traditional name: 11-[2-(1H-imidazol-2-yl)benzoyl]-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• Synonyms: 11-[2-(1H-imidazol-2-yl)benzoyl]-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.3548155
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.1356916
• LogD (pH = 7.4): -0.95284146
• Log P: 1.0351926
• Molar Refractivity: 119.2424 cm^3
• Polarizability: 42.104202 Å^3
• Polar Surface Area: 55.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.79
• LOG S: -2.55
• Polar Surface Area: 55.47 Å^2
• Rotatable Bonds: 2