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

• ChemBase ID: 400869
• Molecular Formular: C19H28N6O3
• Molecular Mass: 388.46402
• Monoisotopic Mass: 388.22228879
• SMILES: C1(NC(=O)N(C1)C)C(=O)N1CCC2(CN(C(=O)CC2)CCc2nc[nH]c2)CC1
• Canonical SMILES: O=C1CCC2(CN1CCc1c[nH]cn1)CCN(CC2)C(=O)C1NC(=O)N(C1)C
• InChI: InChI=1S/C19H28N6O3/c1-23-11-15(22-18(23)28)17(27)24-8-5-19(6-9-24)4-2-16(26)25(12-19)7-3-14-10-20-13-21-14/h10,13,15H,2-9,11-12H2,1H3,(H,20,21)(H,22,28)
• InChIKey: RMSPFXGIJPFAJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.94799
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.513971
• LogD (pH = 7.4): -1.7769566
• Log P: -1.7249504
• Molar Refractivity: 102.2159 cm^3
• Polarizability: 39.265575 Å^3
• Polar Surface Area: 101.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.85
• LOG S: -2.62
• Polar Surface Area: 101.64 Å^2
• Rotatable Bonds: 4