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

• ChemBase ID: 745825
• Molecular Formular: C23H30N4O
• Molecular Mass: 378.5105
• Monoisotopic Mass: 378.2419616
• SMILES: N1(C(=O)CCC2(C1)CN(C1Cc3c(C1)cccc3)CCC2)CCc1nc[nH]c1
• Canonical SMILES: O=C1CCC2(CN1CCc1nc[nH]c1)CCCN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H30N4O/c28-22-6-9-23(16-27(22)11-7-20-14-24-17-25-20)8-3-10-26(15-23)21-12-18-4-1-2-5-19(18)13-21/h1-2,4-5,14,17,21H,3,6-13,15-16H2,(H,24,25)
• InChIKey: IGQPGICBQXPKCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.101949
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9207277
• LogD (pH = 7.4): 0.05382449
• Log P: 2.2678978
• Molar Refractivity: 111.0882 cm^3
• Polarizability: 42.912838 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.73
• LOG S: -4.29
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4