9-[(4-ethoxyphenyl)methyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 686548
• Molecular Formular: C23H32N4O2
• Molecular Mass: 396.52578
• Monoisotopic Mass: 396.25252628
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1ccc(cc1)OCC)CC2)CCc1nc[nH]c1
• Canonical SMILES: CCOc1ccc(cc1)CN1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1
• InChI: InChI=1S/C23H32N4O2/c1-2-29-21-5-3-19(4-6-21)16-26-13-10-23(11-14-26)9-7-22(28)27(17-23)12-8-20-15-24-18-25-20/h3-6,15,18H,2,7-14,16-17H2,1H3,(H,24,25)
• InChIKey: UMHISQPLZASRIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(4-ethoxyphenyl)methyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[(4-ethoxyphenyl)methyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-(4-ethoxybenzyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.101838
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9326427
• LogD (pH = 7.4): 0.49073946
• Log P: 1.9228103
• Molar Refractivity: 114.7192 cm^3
• Polarizability: 44.467705 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.21
• LOG S: -3.98
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 7