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

• ChemBase ID: 366728
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: N1(C(=O)CCC2(C1)CN(CCc1ccccc1)CCC2)CCc1nc[nH]c1
• Canonical SMILES: O=C1CCC2(CN1CCc1c[nH]cn1)CCCN(C2)CCc1ccccc1
• InChI: InChI=1S/C22H30N4O/c27-21-7-11-22(17-26(21)14-9-20-15-23-18-24-20)10-4-12-25(16-22)13-8-19-5-2-1-3-6-19/h1-3,5-6,15,18H,4,7-14,16-17H2,(H,23,24)
• InChIKey: FWUDCOVVYBBEIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.101887
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9465945
• LogD (pH = 7.4): 0.21791993
• Log P: 2.1682422
• Molar Refractivity: 108.1084 cm^3
• Polarizability: 41.88169 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.41
• LOG S: -3.93
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 6