8-(2-oxo-2,3-dihydro-1H-imidazole-4-carbonyl)-2-(2-phenylethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 470874
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CCc3ccccc3)CCC2)[nH]c(=O)[nH]c1
• Canonical SMILES: O=C1CCC2(CN1CCc1ccccc1)CCCN(C2)C(=O)c1c[nH]c(=O)[nH]1
• InChI: InChI=1S/C21H26N4O3/c26-18-7-10-21(14-24(18)12-8-16-5-2-1-3-6-16)9-4-11-25(15-21)19(27)17-13-22-20(28)23-17/h1-3,5-6,13H,4,7-12,14-15H2,(H2,22,23,28)
• InChIKey: VVVKZZNFWIURIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.123387
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.95364916
• LogD (pH = 7.4): 0.94622797
• Log P: 0.95374596
• Molar Refractivity: 105.6412 cm^3
• Polarizability: 40.305283 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.53
• LOG S: -4.15
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 4