2-[7-(hydroxymethyl)-9-[2-(1H-imidazol-4-yl)acetyl]-3,9-diazaspiro[5.5]undecan-3-yl]acetamide

• ChemBase ID: 490617
• Molecular Formular: C17H27N5O3
• Molecular Mass: 349.42798
• Monoisotopic Mass: 349.21138975
• SMILES: N1(C(=O)Cc2nc[nH]c2)CC(C2(CC1)CCN(CC(=O)N)CC2)CO
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)CC(=O)N)C(=O)Cc1c[nH]cn1
• InChI: InChI=1S/C17H27N5O3/c18-15(24)10-21-4-1-17(2-5-21)3-6-22(9-13(17)11-23)16(25)7-14-8-19-12-20-14/h8,12-13,23H,1-7,9-11H2,(H2,18,24)(H,19,20)
• InChIKey: SBSYVBSLFQDWMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[7-(hydroxymethyl)-9-[2-(1H-imidazol-4-yl)acetyl]-3,9-diazaspiro[5.5]undecan-3-yl]acetamide
• IUPAC Traditional name: 2-[7-(hydroxymethyl)-9-[2-(1H-imidazol-4-yl)acetyl]-3,9-diazaspiro[5.5]undecan-3-yl]acetamide
• Synonyms: 2-[7-(hydroxymethyl)-9-(1H-imidazol-4-ylacetyl)-3,9-diazaspiro[5.5]undec-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.996817
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -5.0446596
• LogD (pH = 7.4): -2.6633015
• Log P: -2.1597884
• Molar Refractivity: 93.4629 cm^3
• Polarizability: 36.078873 Å^3
• Polar Surface Area: 115.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -2.45
• LOG S: -0.97
• Polar Surface Area: 115.55 Å^2
• Rotatable Bonds: 5