1-[1-(hydroxymethyl)-9-[(4-methyl-1H-imidazol-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-(pyridin-3-yl)ethan-1-one

• ChemBase ID: 666902
• Molecular Formular: C22H31N5O2
• Molecular Mass: 397.51384
• Monoisotopic Mass: 397.24777526
• SMILES: N1(C(=O)Cc2cnccc2)CC(C2(CC1)CCN(Cc1nc(c[nH]1)C)CC2)CO
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)Cc1[nH]cc(n1)C)C(=O)Cc1cccnc1
• InChI: InChI=1S/C22H31N5O2/c1-17-12-24-20(25-17)15-26-8-4-22(5-9-26)6-10-27(14-19(22)16-28)21(29)11-18-3-2-7-23-13-18/h2-3,7,12-13,19,28H,4-6,8-11,14-16H2,1H3,(H,24,25)
• InChIKey: MGOKTIGEHBEALP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(hydroxymethyl)-9-[(4-methyl-1H-imidazol-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-(pyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-[1-(hydroxymethyl)-9-[(4-methyl-1H-imidazol-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-(pyridin-3-yl)ethanone
• Synonyms: [9-[(4-methyl-1H-imidazol-2-yl)methyl]-3-(pyridin-3-ylacetyl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.993736
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.9534028
• LogD (pH = 7.4): -1.0450557
• Log P: -0.5053421
• Molar Refractivity: 112.3023 cm^3
• Polarizability: 43.439888 Å^3
• Polar Surface Area: 85.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.24
• LOG S: -1.9
• Polar Surface Area: 85.35 Å^2
• Rotatable Bonds: 5