2-[2-(1H-imidazol-4-yl)ethyl]-8-(6-methylpyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 573709
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: N1(C(=O)c2cnc(cc2)C)CC2(CN(C(=O)CC2)CCc2nc[nH]c2)CCC1
• Canonical SMILES: O=C1CCC2(CN1CCc1c[nH]cn1)CCCN(C2)C(=O)c1ccc(nc1)C
• InChI: InChI=1S/C21H27N5O2/c1-16-3-4-17(11-23-16)20(28)26-9-2-7-21(14-26)8-5-19(27)25(13-21)10-6-18-12-22-15-24-18/h3-4,11-12,15H,2,5-10,13-14H2,1H3,(H,22,24)
• InChIKey: CZVVUWDZQHTFDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(6-methylpyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(6-methylpyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-[2-(1H-imidazol-4-yl)ethyl]-8-[(6-methylpyridin-3-yl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.101818
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6678488
• LogD (pH = 7.4): 0.09749433
• Log P: 0.14987451
• Molar Refractivity: 106.1171 cm^3
• Polarizability: 40.46077 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.13
• LOG S: -3.18
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 4