8-[(2-chlorophenyl)methyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 778722
• Molecular Formular: C21H27ClN4O
• Molecular Mass: 386.91828
• Monoisotopic Mass: 386.18733918
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1c(Cl)cccc1)CCC2)CCc1nc[nH]c1
• Canonical SMILES: O=C1CCC2(CN1CCc1nc[nH]c1)CCCN(C2)Cc1ccccc1Cl
• InChI: InChI=1S/C21H27ClN4O/c22-19-5-2-1-4-17(19)13-25-10-3-8-21(14-25)9-6-20(27)26(15-21)11-7-18-12-23-16-24-18/h1-2,4-5,12,16H,3,6-11,13-15H2,(H,23,24)
• InChIKey: AWRBRRDISPQQEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(2-chlorophenyl)methyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-[(2-chlorophenyl)methyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-(2-chlorobenzyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.101823
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8822357
• LogD (pH = 7.4): 1.627605
• Log P: 2.483626
• Molar Refractivity: 108.1582 cm^3
• Polarizability: 41.975964 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: 2.49
• LOG S: -4.15
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5