8-(1H-imidazol-4-ylmethyl)-2-(2-phenylethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 442001
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1nc[nH]c1)CCC2)CCc1ccccc1
• Canonical SMILES: O=C1CCC2(CN1CCc1ccccc1)CCCN(C2)Cc1c[nH]cn1
• InChI: InChI=1S/C21H28N4O/c26-20-7-10-21(16-25(20)12-8-18-5-2-1-3-6-18)9-4-11-24(15-21)14-19-13-22-17-23-19/h1-3,5-6,13,17H,4,7-12,14-16H2,(H,22,23)
• InChIKey: NZCWBWOPHODGAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(1H-imidazol-4-ylmethyl)-2-(2-phenylethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(1H-imidazol-4-ylmethyl)-2-(2-phenylethyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-(1H-imidazol-4-ylmethyl)-2-(2-phenylethyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.908643
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.0015634382
• LogD (pH = 7.4): 1.5222411
• Log P: 1.9312296
• Molar Refractivity: 103.409 cm^3
• Polarizability: 40.1139 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.89
• LOG S: -3.38
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5